(4S)-4-pyrrolidin-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)azepane-1-carboxamide

C20H38N4O — CID 171359090

IUPAC(4S)-4-pyrrolidin-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)azepane-1-carboxamide
SMILESCC1(C)CC(NC(=O)N2CCC[C@H](N3CCCC3)CC2)CC(C)(C)N1
InChIInChI=1S/C20H38N4O/c1-19(2)14-16(15-20(3,4)22-19)21-18(25)24-12-7-8-17(9-13-24)23-10-5-6-11-23/h16-17,22H,5-15H2,1-4H3,(H,21,25)/t17-/m0/s1
InChIKeyDVVLZLNKOCZBLH-KRWDZBQOSA-N
MW350.55 g/mol
LogP2.96
Rot. Bonds2

About (4S)-4-pyrrolidin-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)azepane-1-carboxamide

(4S)-4-pyrrolidin-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)azepane-1-carboxamide (PubChem CID 171359090) has the molecular formula C20H38N4O and a molecular weight of 350.55 g/mol. Its IUPAC name is (4S)-4-pyrrolidin-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-4-pyrrolidin-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)azepane-1-carboxamide
PubChem CID171359090
Molecular FormulaC20H38N4O
Molecular Weight350.55 g/mol
Exact Mass350.30
IUPAC Name(4S)-4-pyrrolidin-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)azepane-1-carboxamide
SMILESCC1(C)CC(NC(=O)N2CCC[C@H](N3CCCC3)CC2)CC(C)(C)N1
InChIInChI=1S/C20H38N4O/c1-19(2)14-16(15-20(3,4)22-19)21-18(25)24-12-7-8-17(9-13-24)23-10-5-6-11-23/h16-17,22H,5-15H2,1-4H3,(H,21,25)/t17-/m0/s1
InChIKeyDVVLZLNKOCZBLH-KRWDZBQOSA-N
XLogP2.96
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-pyrrolidin-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)azepane-1-carboxamide?
The IUPAC name of (4S)-4-pyrrolidin-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)azepane-1-carboxamide (CID 171359090) is (4S)-4-pyrrolidin-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)azepane-1-carboxamide.
What is the SMILES notation for (4S)-4-pyrrolidin-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)azepane-1-carboxamide?
The canonical SMILES for (4S)-4-pyrrolidin-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)azepane-1-carboxamide is CC1(C)CC(NC(=O)N2CCC[C@H](N3CCCC3)CC2)CC(C)(C)N1.
What is the InChIKey of (4S)-4-pyrrolidin-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)azepane-1-carboxamide?
The InChIKey is DVVLZLNKOCZBLH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H38N4O/c1-19(2)14-16(15-20(3,4)22-19)21-18(25)24-12-7-8-17(9-13-24)23-10-5-6-11-23/h16-17,22H,5-15H2,1-4H3,(H,21,25)/t17-/m0/s1.
What are the key properties of (4S)-4-pyrrolidin-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)azepane-1-carboxamide?
(4S)-4-pyrrolidin-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)azepane-1-carboxamide has a molecular weight of 350.55 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-pyrrolidin-1-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)azepane-1-carboxamide is sourced from PubChem (CID 171359090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).