(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide

C21H28N2O4 — CID 26323810

IUPAC(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@H]1CCC(=O)N(C2CCCCCC2)C1
InChIInChI=1S/C21H28N2O4/c24-20-10-8-16(13-23(20)17-5-3-1-2-4-6-17)21(25)22-12-15-7-9-18-19(11-15)27-14-26-18/h7,9,11,16-17H,1-6,8,10,12-14H2,(H,22,25)/t16-/m0/s1
InChIKeySJPCGAVHBOXYEW-INIZCTEOSA-N
MW372.47 g/mol
LogP2.99
Rot. Bonds4

About (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide (PubChem CID 26323810) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
PubChem CID26323810
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@H]1CCC(=O)N(C2CCCCCC2)C1
InChIInChI=1S/C21H28N2O4/c24-20-10-8-16(13-23(20)17-5-3-1-2-4-6-17)21(25)22-12-15-7-9-18-19(11-15)27-14-26-18/h7,9,11,16-17H,1-6,8,10,12-14H2,(H,22,25)/t16-/m0/s1
InChIKeySJPCGAVHBOXYEW-INIZCTEOSA-N
XLogP2.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
CID 45229982
(3S)-1-cycloheptyl-N-[(3-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 25480878
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 51939784
(3S)-1-cyclopropyl-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 26326584
1-cyclopropyl-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 24816632
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 27658957
(5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one
CID 28955608
1-cycloheptyl-6-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24816652
1-cyclopentyl-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-6-oxopiperidine-3-carboxamide
CID 119075033
1-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 45185889
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 4876339

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide (CID 26323810) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCC(=O)N(C2CCCCCC2)C1.
What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide?
The InChIKey is SJPCGAVHBOXYEW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N2O4/c24-20-10-8-16(13-23(20)17-5-3-1-2-4-6-17)21(25)22-12-15-7-9-18-19(11-15)27-14-26-18/h7,9,11,16-17H,1-6,8,10,12-14H2,(H,22,25)/t16-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide?
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 26323810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).