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

C30H38ClN3O2 — CID 58080537

IUPACN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCCN(Cc2cccc3[nH]ccc23)C1
InChIInChI=1S/C30H38ClN3O2/c1-21(2)17-34(18-22-15-23-7-3-4-14-36-29(23)27(31)16-22)30(35)25-9-6-13-33(20-25)19-24-8-5-10-28-26(24)11-12-32-28/h5,8,10-12,15-16,21,25,32H,3-4,6-7,9,13-14,17-20H2,1-2H3
InChIKeyRXVLLQQUQSKKRR-UHFFFAOYSA-N
MW508.11 g/mol
LogP6.43
Rot. Bonds7

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

N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide (PubChem CID 58080537) has the molecular formula C30H38ClN3O2 and a molecular weight of 508.11 g/mol. Its IUPAC name is N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
PubChem CID58080537
Molecular FormulaC30H38ClN3O2
Molecular Weight508.11 g/mol
Exact Mass507.27
IUPAC NameN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCCN(Cc2cccc3[nH]ccc23)C1
InChIInChI=1S/C30H38ClN3O2/c1-21(2)17-34(18-22-15-23-7-3-4-14-36-29(23)27(31)16-22)30(35)25-9-6-13-33(20-25)19-24-8-5-10-28-26(24)11-12-32-28/h5,8,10-12,15-16,21,25,32H,3-4,6-7,9,13-14,17-20H2,1-2H3
InChIKeyRXVLLQQUQSKKRR-UHFFFAOYSA-N
XLogP6.43
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.11
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methylindol-4-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080658
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(1-methylindol-4-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 58080430
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 66726118
1-(2,3-dihydro-1-benzofuran-7-ylmethyl)-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 91086147
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080481
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080656
(3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 66726389
(3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 66726449
(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080606
1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide
CID 145382296
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 58080456
(2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 138577838

Frequently Asked Questions

What is the IUPAC name of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide?
The IUPAC name of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide (CID 58080537) is N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(1H-indol-4-ylmethyl)-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-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide?
The canonical SMILES for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide is CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCCN(Cc2cccc3[nH]ccc23)C1.
What is the InChIKey of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide?
The InChIKey is RXVLLQQUQSKKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O2/c1-21(2)17-34(18-22-15-23-7-3-4-14-36-29(23)27(31)16-22)30(35)25-9-6-13-33(20-25)19-24-8-5-10-28-26(24)11-12-32-28/h5,8,10-12,15-16,21,25,32H,3-4,6-7,9,13-14,17-20H2,1-2H3.
What are the key properties of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide?
N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide has a molecular weight of 508.11 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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-(1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 58080537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).