(1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide

C21H30N4O4 — CID 54652627

IUPAC(1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
SMILESCCCNC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)CN1CCOCC1
InChIInChI=1S/C21H30N4O4/c1-2-7-22-21(28)24-12-17-20(15-5-3-4-6-16(15)24)18(14-26)25(17)19(27)13-23-8-10-29-11-9-23/h3-6,17-18,20,26H,2,7-14H2,1H3,(H,22,28)/t17-,18+,20+/m1/s1
InChIKeyBIVWTSHLSFNMQV-HBFSDRIKSA-N
MW402.50 g/mol
LogP0.61
Rot. Bonds5

About (1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide

(1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (PubChem CID 54652627) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is (1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.

Molecular Properties

Compound Name(1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
PubChem CID54652627
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name(1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
SMILESCCCNC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)CN1CCOCC1
InChIInChI=1S/C21H30N4O4/c1-2-7-22-21(28)24-12-17-20(15-5-3-4-6-16(15)24)18(14-26)25(17)19(27)13-23-8-10-29-11-9-23/h3-6,17-18,20,26H,2,7-14H2,1H3,(H,22,28)/t17-,18+,20+/m1/s1
InChIKeyBIVWTSHLSFNMQV-HBFSDRIKSA-N
XLogP0.61
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide with MolForge

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Related Compounds

(1R,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653562
(1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653789
(1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652622
1-[(1R,2aR,8bR)-2-(2-cyclopropylacetyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one
CID 54653498
(1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653648
1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone
CID 54653568
N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-2-morpholin-4-ylacetamide
CID 54652026
1-[(1S,2aS,8bS)-4-(1,3-benzodioxole-5-carbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one
CID 54653235
1-[(1R,2aS,8bS)-4-(1,3-benzodioxole-5-carbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one
CID 54653300
1-[(1S,2aS,8bS)-2-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]ethanone
CID 54652748
(1S,2aS,8bS)-1-(hydroxymethyl)-N-phenyl-2-(2-pyridin-2-ylacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653416
(1S,2aS,8bS)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-N-(4-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653966

Frequently Asked Questions

What is the IUPAC name of (1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The IUPAC name of (1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (CID 54652627) is (1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.
What is the SMILES notation for (1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The canonical SMILES for (1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is CCCNC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)CN1CCOCC1.
What is the InChIKey of (1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The InChIKey is BIVWTSHLSFNMQV-HBFSDRIKSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-2-7-22-21(28)24-12-17-20(15-5-3-4-6-16(15)24)18(14-26)25(17)19(27)13-23-8-10-29-11-9-23/h3-6,17-18,20,26H,2,7-14H2,1H3,(H,22,28)/t17-,18+,20+/m1/s1.
What are the key properties of (1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
(1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2aS,8bS)-1-(hydroxymethyl)-2-(2-morpholin-4-ylacetyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is sourced from PubChem (CID 54652627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).