[(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone

C22H35N5O2 — CID 97378939

IUPAC[(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone
SMILESCn1cc(CN2C[C@@H]3CN(CC4CC4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1
InChIInChI=1S/C22H35N5O2/c1-24-12-19(11-23-24)14-26-16-20-15-25(13-18-3-4-18)6-2-5-22(20,17-26)21(28)27-7-9-29-10-8-27/h11-12,18,20H,2-10,13-17H2,1H3/t20-,22-/m0/s1
InChIKeyCQIYRYKDMQLEQS-UNMCSNQZSA-N
MW401.56 g/mol
LogP1.20
Rot. Bonds5

About [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone

[(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone (PubChem CID 97378939) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone
PubChem CID97378939
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name[(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone
SMILESCn1cc(CN2C[C@@H]3CN(CC4CC4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1
InChIInChI=1S/C22H35N5O2/c1-24-12-19(11-23-24)14-26-16-20-15-25(13-18-3-4-18)6-2-5-22(20,17-26)21(28)27-7-9-29-10-8-27/h11-12,18,20H,2-10,13-17H2,1H3/t20-,22-/m0/s1
InChIKeyCQIYRYKDMQLEQS-UNMCSNQZSA-N
XLogP1.20
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone (CID 97378939) is [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone is Cn1cc(CN2C[C@@H]3CN(CC4CC4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1.
What is the InChIKey of [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone?
The InChIKey is CQIYRYKDMQLEQS-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-24-12-19(11-23-24)14-26-16-20-15-25(13-18-3-4-18)6-2-5-22(20,17-26)21(28)27-7-9-29-10-8-27/h11-12,18,20H,2-10,13-17H2,1H3/t20-,22-/m0/s1.
What are the key properties of [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone?
[(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone has a molecular weight of 401.56 g/mol, XLogP of 1.20, 5 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-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 97378939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).