2-(3-aminopiperidin-1-yl)-N-(7H-benzo[d][1,3]benzodiazepin-6-ylmethyl)-3-but-2-ynyl-5-(methylamino)imidazole-4-carboxamide

C28H32N8O — CID 70888333

IUPAC2-(3-aminopiperidin-1-yl)-N-(7H-benzo[d][1,3]benzodiazepin-6-ylmethyl)-3-but-2-ynyl-5-(methylamino)imidazole-4-carboxamide
SMILESCC#CCn1c(N2CCCC(N)C2)nc(NC)c1C(=O)NCC1=Nc2ccccc2-c2ccccc2N1
InChIInChI=1S/C28H32N8O/c1-3-4-16-36-25(26(30-2)34-28(36)35-15-9-10-19(29)18-35)27(37)31-17-24-32-22-13-7-5-11-20(22)21-12-6-8-14-23(21)33-24/h5-8,11-14,19,30H,9-10,15-18,29H2,1-2H3,(H,31,37)(H,32,33)
InChIKeyFIZGTDKGLPWVSX-UHFFFAOYSA-N
MW496.62 g/mol
LogP3.43
Rot. Bonds6

About 2-(3-aminopiperidin-1-yl)-N-(7H-benzo[d][1,3]benzodiazepin-6-ylmethyl)-3-but-2-ynyl-5-(methylamino)imidazole-4-carboxamide

2-(3-aminopiperidin-1-yl)-N-(7H-benzo[d][1,3]benzodiazepin-6-ylmethyl)-3-but-2-ynyl-5-(methylamino)imidazole-4-carboxamide (PubChem CID 70888333) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-N-(7H-benzo[d][1,3]benzodiazepin-6-ylmethyl)-3-but-2-ynyl-5-(methylamino)imidazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-N-(7H-benzo[d][1,3]benzodiazepin-6-ylmethyl)-3-but-2-ynyl-5-(methylamino)imidazole-4-carboxamide
PubChem CID70888333
Molecular FormulaC28H32N8O
Molecular Weight496.62 g/mol
Exact Mass496.27
IUPAC Name2-(3-aminopiperidin-1-yl)-N-(7H-benzo[d][1,3]benzodiazepin-6-ylmethyl)-3-but-2-ynyl-5-(methylamino)imidazole-4-carboxamide
SMILESCC#CCn1c(N2CCCC(N)C2)nc(NC)c1C(=O)NCC1=Nc2ccccc2-c2ccccc2N1
InChIInChI=1S/C28H32N8O/c1-3-4-16-36-25(26(30-2)34-28(36)35-15-9-10-19(29)18-35)27(37)31-17-24-32-22-13-7-5-11-20(22)21-12-6-8-14-23(21)33-24/h5-8,11-14,19,30H,9-10,15-18,29H2,1-2H3,(H,31,37)(H,32,33)
InChIKeyFIZGTDKGLPWVSX-UHFFFAOYSA-N
XLogP3.43
TPSA112.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-N-(7H-benzo[d][1,3]benzodiazepin-6-ylmethyl)-3-but-2-ynyl-5-(methylamino)imidazole-4-carboxamide?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-N-(7H-benzo[d][1,3]benzodiazepin-6-ylmethyl)-3-but-2-ynyl-5-(methylamino)imidazole-4-carboxamide (CID 70888333) is 2-(3-aminopiperidin-1-yl)-N-(7H-benzo[d][1,3]benzodiazepin-6-ylmethyl)-3-but-2-ynyl-5-(methylamino)imidazole-4-carboxamide.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-N-(7H-benzo[d][1,3]benzodiazepin-6-ylmethyl)-3-but-2-ynyl-5-(methylamino)imidazole-4-carboxamide?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-N-(7H-benzo[d][1,3]benzodiazepin-6-ylmethyl)-3-but-2-ynyl-5-(methylamino)imidazole-4-carboxamide is CC#CCn1c(N2CCCC(N)C2)nc(NC)c1C(=O)NCC1=Nc2ccccc2-c2ccccc2N1.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-N-(7H-benzo[d][1,3]benzodiazepin-6-ylmethyl)-3-but-2-ynyl-5-(methylamino)imidazole-4-carboxamide?
The InChIKey is FIZGTDKGLPWVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O/c1-3-4-16-36-25(26(30-2)34-28(36)35-15-9-10-19(29)18-35)27(37)31-17-24-32-22-13-7-5-11-20(22)21-12-6-8-14-23(21)33-24/h5-8,11-14,19,30H,9-10,15-18,29H2,1-2H3,(H,31,37)(H,32,33).
What are the key properties of 2-(3-aminopiperidin-1-yl)-N-(7H-benzo[d][1,3]benzodiazepin-6-ylmethyl)-3-but-2-ynyl-5-(methylamino)imidazole-4-carboxamide?
2-(3-aminopiperidin-1-yl)-N-(7H-benzo[d][1,3]benzodiazepin-6-ylmethyl)-3-but-2-ynyl-5-(methylamino)imidazole-4-carboxamide has a molecular weight of 496.62 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-N-(7H-benzo[d][1,3]benzodiazepin-6-ylmethyl)-3-but-2-ynyl-5-(methylamino)imidazole-4-carboxamide is sourced from PubChem (CID 70888333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).