butyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate

C33H38ClN5O4 — CID 87438199

IUPACbutyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate
SMILESCCCCOC(=O)N(CC=O)NC1CCN(C2=NC(Cc3ccc4ccccc4c3)C(=O)N(C)c3ccc(Cl)cc32)CC1
InChIInChI=1S/C33H38ClN5O4/c1-3-4-19-43-33(42)39(17-18-40)36-27-13-15-38(16-14-27)31-28-22-26(34)11-12-30(28)37(2)32(41)29(35-31)21-23-9-10-24-7-5-6-8-25(24)20-23/h5-12,18,20,22,27,29,36H,3-4,13-17,19,21H2,1-2H3
InChIKeyIUOZMYCXJXVSBD-UHFFFAOYSA-N
MW604.15 g/mol
LogP5.23
Rot. Bonds9

About butyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate

butyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate (PubChem CID 87438199) has the molecular formula C33H38ClN5O4 and a molecular weight of 604.15 g/mol. Its IUPAC name is butyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Namebutyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate
PubChem CID87438199
Molecular FormulaC33H38ClN5O4
Molecular Weight604.15 g/mol
Exact Mass603.26
IUPAC Namebutyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate
SMILESCCCCOC(=O)N(CC=O)NC1CCN(C2=NC(Cc3ccc4ccccc4c3)C(=O)N(C)c3ccc(Cl)cc32)CC1
InChIInChI=1S/C33H38ClN5O4/c1-3-4-19-43-33(42)39(17-18-40)36-27-13-15-38(16-14-27)31-28-22-26(34)11-12-30(28)37(2)32(41)29(35-31)21-23-9-10-24-7-5-6-8-25(24)20-23/h5-12,18,20,22,27,29,36H,3-4,13-17,19,21H2,1-2H3
InChIKeyIUOZMYCXJXVSBD-UHFFFAOYSA-N
XLogP5.23
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.15
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate?
The IUPAC name of butyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate (CID 87438199) is butyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate.
What is the SMILES notation for butyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate?
The canonical SMILES for butyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate is CCCCOC(=O)N(CC=O)NC1CCN(C2=NC(Cc3ccc4ccccc4c3)C(=O)N(C)c3ccc(Cl)cc32)CC1.
What is the InChIKey of butyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate?
The InChIKey is IUOZMYCXJXVSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O4/c1-3-4-19-43-33(42)39(17-18-40)36-27-13-15-38(16-14-27)31-28-22-26(34)11-12-30(28)37(2)32(41)29(35-31)21-23-9-10-24-7-5-6-8-25(24)20-23/h5-12,18,20,22,27,29,36H,3-4,13-17,19,21H2,1-2H3.
What are the key properties of butyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate?
butyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate has a molecular weight of 604.15 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate is sourced from PubChem (CID 87438199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).