1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one

C23H37N5O3 — CID 125229188

IUPAC1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(Cc3cnn(C)c3)C[C@H]2C1
InChIInChI=1S/C23H37N5O3/c1-18(2)11-21(29)28-6-4-5-23(22(30)27-7-9-31-10-8-27)17-26(15-20(23)16-28)14-19-12-24-25(3)13-19/h12-13,18,20H,4-11,14-17H2,1-3H3/t20-,23-/m0/s1
InChIKeyPEYLDDYHPFPTCR-REWPJTCUSA-N
MW431.58 g/mol
LogP1.37
Rot. Bonds5

About 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one

1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one (PubChem CID 125229188) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one
PubChem CID125229188
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC Name1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(Cc3cnn(C)c3)C[C@H]2C1
InChIInChI=1S/C23H37N5O3/c1-18(2)11-21(29)28-6-4-5-23(22(30)27-7-9-31-10-8-27)17-26(15-20(23)16-28)14-19-12-24-25(3)13-19/h12-13,18,20H,4-11,14-17H2,1-3H3/t20-,23-/m0/s1
InChIKeyPEYLDDYHPFPTCR-REWPJTCUSA-N
XLogP1.37
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one (CID 125229188) is 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(Cc3cnn(C)c3)C[C@H]2C1.
What is the InChIKey of 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one?
The InChIKey is PEYLDDYHPFPTCR-REWPJTCUSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-18(2)11-21(29)28-6-4-5-23(22(30)27-7-9-31-10-8-27)17-26(15-20(23)16-28)14-19-12-24-25(3)13-19/h12-13,18,20H,4-11,14-17H2,1-3H3/t20-,23-/m0/s1.
What are the key properties of 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one?
1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one has a molecular weight of 431.58 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 125229188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).