N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide

C24H37N3O3 — CID 110160124

IUPACN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide
SMILESCC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)C2CCN(C)CC2)CC1
InChIInChI=1S/C24H37N3O3/c1-18(28)25-17-24(20-7-5-4-6-8-20)13-9-21(22(29)10-14-24)27(3)23(30)19-11-15-26(2)16-12-19/h4-8,19,21-22,29H,9-17H2,1-3H3,(H,25,28)/t21-,22-,24-/m1/s1
InChIKeyCKFCYIANTALQFU-CQOQZXRMSA-N
MW415.58 g/mol
LogP2.16
Rot. Bonds5

About N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide

N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide (PubChem CID 110160124) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide
PubChem CID110160124
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC NameN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide
SMILESCC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)C2CCN(C)CC2)CC1
InChIInChI=1S/C24H37N3O3/c1-18(28)25-17-24(20-7-5-4-6-8-20)13-9-21(22(29)10-14-24)27(3)23(30)19-11-15-26(2)16-12-19/h4-8,19,21-22,29H,9-17H2,1-3H3,(H,25,28)/t21-,22-,24-/m1/s1
InChIKeyCKFCYIANTALQFU-CQOQZXRMSA-N
XLogP2.16
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide?
The IUPAC name of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide (CID 110160124) is N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide is CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)C2CCN(C)CC2)CC1.
What is the InChIKey of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide?
The InChIKey is CKFCYIANTALQFU-CQOQZXRMSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-18(28)25-17-24(20-7-5-4-6-8-20)13-9-21(22(29)10-14-24)27(3)23(30)19-11-15-26(2)16-12-19/h4-8,19,21-22,29H,9-17H2,1-3H3,(H,25,28)/t21-,22-,24-/m1/s1.
What are the key properties of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide?
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide has a molecular weight of 415.58 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 110160124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).