(3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide

C20H31N5O3S — CID 97378900

IUPAC(3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
SMILESCCCS(=O)(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C20H31N5O3S/c1-2-11-29(27,28)25-10-3-7-20(18(26)23-12-16-5-6-16)15-24(13-17(20)14-25)19-21-8-4-9-22-19/h4,8-9,16-17H,2-3,5-7,10-15H2,1H3,(H,23,26)/t17-,20+/m1/s1
InChIKeyNTAHZIKHWQNUFJ-XLIONFOSSA-N
MW421.57 g/mol
LogP1.26
Rot. Bonds7

About (3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide

(3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (PubChem CID 97378900) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is (3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide.

Molecular Properties

Compound Name(3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
PubChem CID97378900
Molecular FormulaC20H31N5O3S
Molecular Weight421.57 g/mol
Exact Mass421.21
IUPAC Name(3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
SMILESCCCS(=O)(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C20H31N5O3S/c1-2-11-29(27,28)25-10-3-7-20(18(26)23-12-16-5-6-16)15-24(13-17(20)14-25)19-21-8-4-9-22-19/h4,8-9,16-17H,2-3,5-7,10-15H2,1H3,(H,23,26)/t17-,20+/m1/s1
InChIKeyNTAHZIKHWQNUFJ-XLIONFOSSA-N
XLogP1.26
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide with MolForge

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Related Compounds

(3aS,8aS)-N-(cyclopropylmethyl)-2,5-di(pyrimidin-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 171673150
(3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378895
ethyl (3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 155845369
(3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 171685932
(3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 171672787
(3aS,8aR)-N-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155829913
(3aS,8aS)-5-ethylsulfonyl-N,N-dimethyl-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 124809665
(3aS,8aS)-N-(cyclopropylmethyl)-5-(1H-pyrazol-4-ylmethyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;formic acid
CID 171673112
[(3aS,8aR)-5-(cyclopropylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone
CID 97378921
ethyl (3aR,8aR)-5-(pyridine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378807
(3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide
CID 125218705
1-propylsulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 4532780

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The IUPAC name of (3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (CID 97378900) is (3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide.
What is the SMILES notation for (3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The canonical SMILES for (3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide is CCCS(=O)(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1.
What is the InChIKey of (3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The InChIKey is NTAHZIKHWQNUFJ-XLIONFOSSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-2-11-29(27,28)25-10-3-7-20(18(26)23-12-16-5-6-16)15-24(13-17(20)14-25)19-21-8-4-9-22-19/h4,8-9,16-17H,2-3,5-7,10-15H2,1H3,(H,23,26)/t17-,20+/m1/s1.
What are the key properties of (3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
(3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide is sourced from PubChem (CID 97378900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).