N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide

C31H42ClN3O2 — CID 58080379

IUPACN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCCN(Cc2cccc3c2N(C)CC3)C1
InChIInChI=1S/C31H42ClN3O2/c1-22(2)18-35(19-23-16-25-8-4-5-15-37-30(25)28(32)17-23)31(36)27-11-7-13-34(21-27)20-26-10-6-9-24-12-14-33(3)29(24)26/h6,9-10,16-17,22,27H,4-5,7-8,11-15,18-21H2,1-3H3
InChIKeyZVSHOKHGHLZZBD-UHFFFAOYSA-N
MW524.15 g/mol
LogP5.94
Rot. Bonds7

About N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide

N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide (PubChem CID 58080379) has the molecular formula C31H42ClN3O2 and a molecular weight of 524.15 g/mol. Its IUPAC name is N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
PubChem CID58080379
Molecular FormulaC31H42ClN3O2
Molecular Weight524.15 g/mol
Exact Mass523.30
IUPAC NameN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCCN(Cc2cccc3c2N(C)CC3)C1
InChIInChI=1S/C31H42ClN3O2/c1-22(2)18-35(19-23-16-25-8-4-5-15-37-30(25)28(32)17-23)31(36)27-11-7-13-34(21-27)20-26-10-6-9-24-12-14-33(3)29(24)26/h6,9-10,16-17,22,27H,4-5,7-8,11-15,18-21H2,1-3H3
InChIKeyZVSHOKHGHLZZBD-UHFFFAOYSA-N
XLogP5.94
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.15
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide?
The IUPAC name of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide (CID 58080379) is N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide?
The canonical SMILES for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide is CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCCN(Cc2cccc3c2N(C)CC3)C1.
What is the InChIKey of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide?
The InChIKey is ZVSHOKHGHLZZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN3O2/c1-22(2)18-35(19-23-16-25-8-4-5-15-37-30(25)28(32)17-23)31(36)27-11-7-13-34(21-27)20-26-10-6-9-24-12-14-33(3)29(24)26/h6,9-10,16-17,22,27H,4-5,7-8,11-15,18-21H2,1-3H3.
What are the key properties of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide?
N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide has a molecular weight of 524.15 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 58080379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).