(7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide

C81H162N12O9S3 — CID 158598964

IUPAC(7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide
SMILESCC(C)C(C)N1CCOCC1.CC(C)C1CCS(=O)CC1.CC(C)CN1CCCOCC1.CC(C)CN1CCS(=O)CC1.CC(C)CN1CCSCC1.CC(C)CN1CC[C@@H]2C(C1)NC(=O)N2C.CC(C)CNC1CCOCC1.CC(C)N1Cc2[nH]c(=O)[nH]c(=O)c2C1.COC1CCN(CC(C)C)CC1
InChIInChI=1S/C11H21N3O.C10H21NO.C9H13N3O2.3C9H19NO.C8H17NOS.C8H17NS.C8H16OS/c1-8(2)6-14-5-4-10-9(7-14)12-11(15)13(10)3;1-9(2)8-11-6-4-10(12-3)5-7-11;1-5(2)12-3-6-7(4-12)10-9(14)11-8(6)13;1-8(2)9(3)10-4-6-11-7-5-10;1-8(2)7-10-9-3-5-11-6-4-9;1-9(2)8-10-4-3-6-11-7-5-10;1-8(2)7-9-3-5-11(10)6-4-9;1-8(2)7-9-3-5-10-6-4-9;1-7(2)8-3-5-10(9)6-4-8/h8-10H,4-7H2,1-3H3,(H,12,15);9-10H,4-8H2,1-3H3;5H,3-4H2,1-2H3,(H2,10,11,13,14);8-9H,4-7H2,1-3H3;8-10H,3-7H2,1-2H3;9H,3-8H2,1-2H3;8H,3-7H2,1-2H3;8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3/t9?,10-;;;;;;;;/m1......../s1
InChIKeyHVJSAEOXMAAFCS-NLRWOACWSA-N
MW1544.46 g/mol
LogP10.62
Rot. Bonds18

About (7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide

(7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide (PubChem CID 158598964) has the molecular formula C81H162N12O9S3 and a molecular weight of 1544.46 g/mol. Its IUPAC name is (7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide.

Molecular Properties

Compound Name(7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide
PubChem CID158598964
Molecular FormulaC81H162N12O9S3
Molecular Weight1544.46 g/mol
Exact Mass1543.17
IUPAC Name(7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide
SMILESCC(C)C(C)N1CCOCC1.CC(C)C1CCS(=O)CC1.CC(C)CN1CCCOCC1.CC(C)CN1CCS(=O)CC1.CC(C)CN1CCSCC1.CC(C)CN1CC[C@@H]2C(C1)NC(=O)N2C.CC(C)CNC1CCOCC1.CC(C)N1Cc2[nH]c(=O)[nH]c(=O)c2C1.COC1CCN(CC(C)C)CC1
InChIInChI=1S/C11H21N3O.C10H21NO.C9H13N3O2.3C9H19NO.C8H17NOS.C8H17NS.C8H16OS/c1-8(2)6-14-5-4-10-9(7-14)12-11(15)13(10)3;1-9(2)8-11-6-4-10(12-3)5-7-11;1-5(2)12-3-6-7(4-12)10-9(14)11-8(6)13;1-8(2)9(3)10-4-6-11-7-5-10;1-8(2)7-10-9-3-5-11-6-4-9;1-9(2)8-10-4-3-6-11-7-5-10;1-8(2)7-9-3-5-11(10)6-4-9;1-8(2)7-9-3-5-10-6-4-9;1-7(2)8-3-5-10(9)6-4-8/h8-10H,4-7H2,1-3H3,(H,12,15);9-10H,4-8H2,1-3H3;5H,3-4H2,1-2H3,(H2,10,11,13,14);8-9H,4-7H2,1-3H3;8-10H,3-7H2,1-2H3;9H,3-8H2,1-2H3;8H,3-7H2,1-2H3;8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3/t9?,10-;;;;;;;;/m1......../s1
InChIKeyHVJSAEOXMAAFCS-NLRWOACWSA-N
XLogP10.62
TPSA203.83 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001544.46
LogP ≤ 510.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze (7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide?
The IUPAC name of (7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide (CID 158598964) is (7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide.
What is the SMILES notation for (7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide?
The canonical SMILES for (7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide is CC(C)C(C)N1CCOCC1.CC(C)C1CCS(=O)CC1.CC(C)CN1CCCOCC1.CC(C)CN1CCS(=O)CC1.CC(C)CN1CCSCC1.CC(C)CN1CC[C@@H]2C(C1)NC(=O)N2C.CC(C)CNC1CCOCC1.CC(C)N1Cc2[nH]c(=O)[nH]c(=O)c2C1.COC1CCN(CC(C)C)CC1.
What is the InChIKey of (7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide?
The InChIKey is HVJSAEOXMAAFCS-NLRWOACWSA-N. The full InChI is InChI=1S/C11H21N3O.C10H21NO.C9H13N3O2.3C9H19NO.C8H17NOS.C8H17NS.C8H16OS/c1-8(2)6-14-5-4-10-9(7-14)12-11(15)13(10)3;1-9(2)8-11-6-4-10(12-3)5-7-11;1-5(2)12-3-6-7(4-12)10-9(14)11-8(6)13;1-8(2)9(3)10-4-6-11-7-5-10;1-8(2)7-10-9-3-5-11-6-4-9;1-9(2)8-10-4-3-6-11-7-5-10;1-8(2)7-9-3-5-11(10)6-4-9;1-8(2)7-9-3-5-10-6-4-9;1-7(2)8-3-5-10(9)6-4-8/h8-10H,4-7H2,1-3H3,(H,12,15);9-10H,4-8H2,1-3H3;5H,3-4H2,1-2H3,(H2,10,11,13,14);8-9H,4-7H2,1-3H3;8-10H,3-7H2,1-2H3;9H,3-8H2,1-2H3;8H,3-7H2,1-2H3;8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3/t9?,10-;;;;;;;;/m1......../s1.
What are the key properties of (7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide?
(7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide has a molecular weight of 1544.46 g/mol, XLogP of 10.62, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-1-methyl-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one;4-methoxy-1-(2-methylpropyl)piperidine;4-(3-methylbutan-2-yl)morpholine;N-(2-methylpropyl)oxan-4-amine;4-(2-methylpropyl)-1,4-oxazepane;4-(2-methylpropyl)-1,4-thiazinane 1-oxide;4-(2-methylpropyl)thiomorpholine;6-propan-2-yl-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;4-propan-2-ylthiane 1-oxide is sourced from PubChem (CID 158598964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).