N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide

C27H36N2O3 — CID 110147321

IUPACN-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@]2(c3ccccc3)CC[C@@H](N3CCC(O)CC3)[C@@H](O)CC2)cc1
InChIInChI=1S/C27H36N2O3/c1-20-7-9-21(10-8-20)26(32)28-19-27(22-5-3-2-4-6-22)15-11-24(25(31)12-16-27)29-17-13-23(30)14-18-29/h2-10,23-25,30-31H,11-19H2,1H3,(H,28,32)/t24-,25+,27+/m1/s1
InChIKeyIDGDMIDIZNUIEQ-OBDYRVMHSA-N
MW436.60 g/mol
LogP3.42
Rot. Bonds5

About N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide

N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide (PubChem CID 110147321) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide
PubChem CID110147321
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC NameN-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@]2(c3ccccc3)CC[C@@H](N3CCC(O)CC3)[C@@H](O)CC2)cc1
InChIInChI=1S/C27H36N2O3/c1-20-7-9-21(10-8-20)26(32)28-19-27(22-5-3-2-4-6-22)15-11-24(25(31)12-16-27)29-17-13-23(30)14-18-29/h2-10,23-25,30-31H,11-19H2,1H3,(H,28,32)/t24-,25+,27+/m1/s1
InChIKeyIDGDMIDIZNUIEQ-OBDYRVMHSA-N
XLogP3.42
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide
CID 129457742
2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
CID 110160088
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide
CID 129455850
2-cyclopentyl-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
CID 129459554
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide
CID 129456214
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide
CID 110159901
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide
CID 110159954
N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide
CID 110159910
N-[[(1S,4S,5S)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]-2-methoxyacetamide
CID 110159907
5-ethyl-N-[[(1S,4R,5R)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]-1,2-oxazole-3-carboxamide
CID 110160051
3-amino-N-[[(1S,4R,5R)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]propanamide
CID 110160064
2-cyclopropyl-N-[[(1S,4S,5S)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]acetamide
CID 110147441

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide?
The IUPAC name of N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide (CID 110147321) is N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NC[C@]2(c3ccccc3)CC[C@@H](N3CCC(O)CC3)[C@@H](O)CC2)cc1.
What is the InChIKey of N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide?
The InChIKey is IDGDMIDIZNUIEQ-OBDYRVMHSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-20-7-9-21(10-8-20)26(32)28-19-27(22-5-3-2-4-6-22)15-11-24(25(31)12-16-27)29-17-13-23(30)14-18-29/h2-10,23-25,30-31H,11-19H2,1H3,(H,28,32)/t24-,25+,27+/m1/s1.
What are the key properties of N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide?
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide has a molecular weight of 436.60 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide is sourced from PubChem (CID 110147321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).