N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide

C37H46ClN3O6 — CID 58812546

IUPACN-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CCN(CC[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cc(=O)c3cc4c(cc3o2)OCO4)CC1
InChIInChI=1S/C37H46ClN3O6/c1-36(2,3)40-35(44)37(25-7-5-4-6-8-25)14-17-41(18-15-37)16-13-27(19-24-9-11-26(38)12-10-24)39-34(43)33-21-29(42)28-20-31-32(46-23-45-31)22-30(28)47-33/h9-12,20-22,25,27H,4-8,13-19,23H2,1-3H3,(H,39,43)(H,40,44)/t27-/m1/s1
InChIKeyXVTLVNHGSZETQL-HHHXNRCGSA-N
MW664.24 g/mol
LogP6.48
Rot. Bonds9

About N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide

N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide (PubChem CID 58812546) has the molecular formula C37H46ClN3O6 and a molecular weight of 664.24 g/mol. Its IUPAC name is N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide
PubChem CID58812546
Molecular FormulaC37H46ClN3O6
Molecular Weight664.24 g/mol
Exact Mass663.31
IUPAC NameN-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CCN(CC[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cc(=O)c3cc4c(cc3o2)OCO4)CC1
InChIInChI=1S/C37H46ClN3O6/c1-36(2,3)40-35(44)37(25-7-5-4-6-8-25)14-17-41(18-15-37)16-13-27(19-24-9-11-26(38)12-10-24)39-34(43)33-21-29(42)28-20-31-32(46-23-45-31)22-30(28)47-33/h9-12,20-22,25,27H,4-8,13-19,23H2,1-3H3,(H,39,43)(H,40,44)/t27-/m1/s1
InChIKeyXVTLVNHGSZETQL-HHHXNRCGSA-N
XLogP6.48
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.24
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide (CID 58812546) is N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide is CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(CC[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cc(=O)c3cc4c(cc3o2)OCO4)CC1.
What is the InChIKey of N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide?
The InChIKey is XVTLVNHGSZETQL-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H46ClN3O6/c1-36(2,3)40-35(44)37(25-7-5-4-6-8-25)14-17-41(18-15-37)16-13-27(19-24-9-11-26(38)12-10-24)39-34(43)33-21-29(42)28-20-31-32(46-23-45-31)22-30(28)47-33/h9-12,20-22,25,27H,4-8,13-19,23H2,1-3H3,(H,39,43)(H,40,44)/t27-/m1/s1.
What are the key properties of N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide?
N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide has a molecular weight of 664.24 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide is sourced from PubChem (CID 58812546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).