N-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide

C23H34N6O3 — CID 154812686

IUPACN-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide
SMILESCc1cccnc1CN1C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C(=O)[C@@H](NC(=O)C2CC2)C1
InChIInChI=1S/C23H34N6O3/c1-14(2)25-23(32)26-17-9-18-11-28(12-19-15(3)5-4-8-24-19)13-20(22(31)29(18)10-17)27-21(30)16-6-7-16/h4-5,8,14,16-18,20H,6-7,9-13H2,1-3H3,(H,27,30)(H2,25,26,32)/t17-,18-,20-/m0/s1
InChIKeyKNIFNMRIVFFGLY-BJLQDIEVSA-N
MW442.56 g/mol
LogP0.78
Rot. Bonds6

About N-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide

N-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide (PubChem CID 154812686) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide
PubChem CID154812686
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC NameN-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide
SMILESCc1cccnc1CN1C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C(=O)[C@@H](NC(=O)C2CC2)C1
InChIInChI=1S/C23H34N6O3/c1-14(2)25-23(32)26-17-9-18-11-28(12-19-15(3)5-4-8-24-19)13-20(22(31)29(18)10-17)27-21(30)16-6-7-16/h4-5,8,14,16-18,20H,6-7,9-13H2,1-3H3,(H,27,30)(H2,25,26,32)/t17-,18-,20-/m0/s1
InChIKeyKNIFNMRIVFFGLY-BJLQDIEVSA-N
XLogP0.78
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide
CID 154812697
N-[[(3S,7S,8aS)-2-[(3-fluoro-2-pyridinyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155594
N-[(4S,8S,9aS)-2-[2-(oxan-4-yl)ethyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide
CID 154812682
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-4-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155574
N-[(4S,8S,9aS)-5-oxo-8-(propan-2-ylcarbamoylamino)-2-(pyrimidin-5-ylmethyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide
CID 154812761
N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155588
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
CID 171155768
N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155589
N-[[(3S,7S,8aS)-2-(cyclopropylmethyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155602
N-[(4S,8S,9aS)-2-(3,3-dimethylbutyl)-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide
CID 154812746
N-[[(3S,7S,8aS)-2-(cyclohexylmethyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155601
N-[(4S,8S,9aS)-2-methyl-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide
CID 154812738

Frequently Asked Questions

What is the IUPAC name of N-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide (CID 154812686) is N-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide is Cc1cccnc1CN1C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C(=O)[C@@H](NC(=O)C2CC2)C1.
What is the InChIKey of N-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide?
The InChIKey is KNIFNMRIVFFGLY-BJLQDIEVSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-14(2)25-23(32)26-17-9-18-11-28(12-19-15(3)5-4-8-24-19)13-20(22(31)29(18)10-17)27-21(30)16-6-7-16/h4-5,8,14,16-18,20H,6-7,9-13H2,1-3H3,(H,27,30)(H2,25,26,32)/t17-,18-,20-/m0/s1.
What are the key properties of N-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide?
N-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide has a molecular weight of 442.56 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 154812686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).