(3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

C32H38ClN3O3 — CID 142601803

IUPAC(3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESC=C1CCN(C(=O)CN2CC=C(c3ccc4c(c3)C(N(C)C(=O)OCc3cc(C)cc(Cl)c3)CC4)CC2)CC1
InChIInChI=1S/C32H38ClN3O3/c1-22-8-14-36(15-9-22)31(37)20-35-12-10-25(11-13-35)27-5-4-26-6-7-30(29(26)19-27)34(3)32(38)39-21-24-16-23(2)17-28(33)18-24/h4-5,10,16-19,30H,1,6-9,11-15,20-21H2,2-3H3
InChIKeyXQRVYPJPPZHNCS-UHFFFAOYSA-N
MW548.13 g/mol
LogP6.17
Rot. Bonds6

About (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

(3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 142601803) has the molecular formula C32H38ClN3O3 and a molecular weight of 548.13 g/mol. Its IUPAC name is (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name(3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID142601803
Molecular FormulaC32H38ClN3O3
Molecular Weight548.13 g/mol
Exact Mass547.26
IUPAC Name(3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESC=C1CCN(C(=O)CN2CC=C(c3ccc4c(c3)C(N(C)C(=O)OCc3cc(C)cc(Cl)c3)CC4)CC2)CC1
InChIInChI=1S/C32H38ClN3O3/c1-22-8-14-36(15-9-22)31(37)20-35-12-10-25(11-13-35)27-5-4-26-6-7-30(29(26)19-27)34(3)32(38)39-21-24-16-23(2)17-28(33)18-24/h4-5,10,16-19,30H,1,6-9,11-15,20-21H2,2-3H3
InChIKeyXQRVYPJPPZHNCS-UHFFFAOYSA-N
XLogP6.17
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.13
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 142601803) is (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is C=C1CCN(C(=O)CN2CC=C(c3ccc4c(c3)C(N(C)C(=O)OCc3cc(C)cc(Cl)c3)CC4)CC2)CC1.
What is the InChIKey of (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is XQRVYPJPPZHNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O3/c1-22-8-14-36(15-9-22)31(37)20-35-12-10-25(11-13-35)27-5-4-26-6-7-30(29(26)19-27)34(3)32(38)39-21-24-16-23(2)17-28(33)18-24/h4-5,10,16-19,30H,1,6-9,11-15,20-21H2,2-3H3.
What are the key properties of (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
(3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 548.13 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-methylidenepiperidin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 142601803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).