11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C29H39N5O — CID 67904576

IUPAC11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN(CC1CCCCN1C/C=C\CN1c2ccccc2C(=O)Nc2cccnc21)C1CCCCC1
InChIInChI=1S/C29H39N5O/c1-32(23-12-3-2-4-13-23)22-24-14-7-8-19-33(24)20-9-10-21-34-27-17-6-5-15-25(27)29(35)31-26-16-11-18-30-28(26)34/h5-6,9-11,15-18,23-24H,2-4,7-8,12-14,19-22H2,1H3,(H,31,35)/b10-9-
InChIKeyCJPZPBRSNZIRHU-KTKRTIGZSA-N
MW473.67 g/mol
LogP5.46
Rot. Bonds7

About 11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 67904576) has the molecular formula C29H39N5O and a molecular weight of 473.67 g/mol. Its IUPAC name is 11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID67904576
Molecular FormulaC29H39N5O
Molecular Weight473.67 g/mol
Exact Mass473.32
IUPAC Name11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN(CC1CCCCN1C/C=C\CN1c2ccccc2C(=O)Nc2cccnc21)C1CCCCC1
InChIInChI=1S/C29H39N5O/c1-32(23-12-3-2-4-13-23)22-24-14-7-8-19-33(24)20-9-10-21-34-27-17-6-5-15-25(27)29(35)31-26-16-11-18-30-28(26)34/h5-6,9-11,15-18,23-24H,2-4,7-8,12-14,19-22H2,1H3,(H,31,35)/b10-9-
InChIKeyCJPZPBRSNZIRHU-KTKRTIGZSA-N
XLogP5.46
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.67
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 67904576) is 11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CN(CC1CCCCN1C/C=C\CN1c2ccccc2C(=O)Nc2cccnc21)C1CCCCC1.
What is the InChIKey of 11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is CJPZPBRSNZIRHU-KTKRTIGZSA-N. The full InChI is InChI=1S/C29H39N5O/c1-32(23-12-3-2-4-13-23)22-24-14-7-8-19-33(24)20-9-10-21-34-27-17-6-5-15-25(27)29(35)31-26-16-11-18-30-28(26)34/h5-6,9-11,15-18,23-24H,2-4,7-8,12-14,19-22H2,1H3,(H,31,35)/b10-9-.
What are the key properties of 11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 473.67 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 67904576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).