N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide

C27H26N4O3 — CID 70111307

IUPACN-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide
SMILESO=C(NCC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)[C@H]2CCC[C@H]21)c1ccncc1
InChIInChI=1S/C27H26N4O3/c32-25(17-29-26(33)20-13-15-28-16-14-20)31-22-12-6-9-21(22)27(34)30(18-19-7-2-1-3-8-19)23-10-4-5-11-24(23)31/h1-5,7-8,10-11,13-16,21-22H,6,9,12,17-18H2,(H,29,33)/t21-,22+/m0/s1
InChIKeyRYNWINSXEJUSKJ-FCHUYYIVSA-N
MW454.53 g/mol
LogP3.56
Rot. Bonds5

About N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide

N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide (PubChem CID 70111307) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide
PubChem CID70111307
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC NameN-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide
SMILESO=C(NCC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)[C@H]2CCC[C@H]21)c1ccncc1
InChIInChI=1S/C27H26N4O3/c32-25(17-29-26(33)20-13-15-28-16-14-20)31-22-12-6-9-21(22)27(34)30(18-19-7-2-1-3-8-19)23-10-4-5-11-24(23)31/h1-5,7-8,10-11,13-16,21-22H,6,9,12,17-18H2,(H,29,33)/t21-,22+/m0/s1
InChIKeyRYNWINSXEJUSKJ-FCHUYYIVSA-N
XLogP3.56
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide?
The IUPAC name of N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide (CID 70111307) is N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide is O=C(NCC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)[C@H]2CCC[C@H]21)c1ccncc1.
What is the InChIKey of N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide?
The InChIKey is RYNWINSXEJUSKJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H26N4O3/c32-25(17-29-26(33)20-13-15-28-16-14-20)31-22-12-6-9-21(22)27(34)30(18-19-7-2-1-3-8-19)23-10-4-5-11-24(23)31/h1-5,7-8,10-11,13-16,21-22H,6,9,12,17-18H2,(H,29,33)/t21-,22+/m0/s1.
What are the key properties of N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide?
N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide is sourced from PubChem (CID 70111307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).