[(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

C21H31N5O2 — CID 97378921

IUPAC[(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
SMILESO=C(N1CCOCC1)[C@]12CCCN(CC3CC3)C[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C21H31N5O2/c27-19(25-9-11-28-12-10-25)21-5-1-8-24(13-17-3-4-17)14-18(21)15-26(16-21)20-22-6-2-7-23-20/h2,6-7,17-18H,1,3-5,8-16H2/t18-,21-/m0/s1
InChIKeyCUXBJSLLVHBRDJ-RXVVDRJESA-N
MW385.51 g/mol
LogP1.26
Rot. Bonds4

About [(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

[(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 (PubChem CID 97378921) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID97378921
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name[(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
SMILESO=C(N1CCOCC1)[C@]12CCCN(CC3CC3)C[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C21H31N5O2/c27-19(25-9-11-28-12-10-25)21-5-1-8-24(13-17-3-4-17)14-18(21)15-26(16-21)20-22-6-2-7-23-20/h2,6-7,17-18H,1,3-5,8-16H2/t18-,21-/m0/s1
InChIKeyCUXBJSLLVHBRDJ-RXVVDRJESA-N
XLogP1.26
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one
CID 97404001
(3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124521080
11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 118743550
1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
CID 155862765
(3aS,8aR)-N,N-dimethyl-5-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378851
(3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127022052
(5S)-9-(cyclopropylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane
CID 95715641
(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-(cyclohexanecarbonyl)-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 124805109
(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
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(N1CCOCC1)[C@]12CCCN(CC3CC3)C[C@H]1CN(c1ncccn1)C2.
What is the InChIKey of [(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?
The InChIKey is CUXBJSLLVHBRDJ-RXVVDRJESA-N. The full InChI is InChI=1S/C21H31N5O2/c27-19(25-9-11-28-12-10-25)21-5-1-8-24(13-17-3-4-17)14-18(21)15-26(16-21)20-22-6-2-7-23-20/h2,6-7,17-18H,1,3-5,8-16H2/t18-,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 385.51 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 97378921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).