N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide

C25H35N3O3 — CID 129457742

IUPACN-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](N2CCC(O)CC2)[C@@H](O)CC1
InChIInChI=1S/C25H35N3O3/c1-27-15-5-8-22(27)24(31)26-18-25(19-6-3-2-4-7-19)13-9-21(23(30)10-14-25)28-16-11-20(29)12-17-28/h2-8,15,20-21,23,29-30H,9-14,16-18H2,1H3,(H,26,31)/t21-,23+,25+/m1/s1
InChIKeyQQSAAZIIQPADFB-VTZPFEBOSA-N
MW425.57 g/mol
LogP2.45
Rot. Bonds5

About N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide

N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide (PubChem CID 129457742) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide
PubChem CID129457742
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC NameN-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](N2CCC(O)CC2)[C@@H](O)CC1
InChIInChI=1S/C25H35N3O3/c1-27-15-5-8-22(27)24(31)26-18-25(19-6-3-2-4-7-19)13-9-21(23(30)10-14-25)28-16-11-20(29)12-17-28/h2-8,15,20-21,23,29-30H,9-14,16-18H2,1H3,(H,26,31)/t21-,23+,25+/m1/s1
InChIKeyQQSAAZIIQPADFB-VTZPFEBOSA-N
XLogP2.45
TPSA77.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide
CID 110147321
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
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide
CID 129456214
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-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide
CID 110159901
N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide
CID 110159910
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide
CID 110159954
2-ethoxy-N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
CID 129453569
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

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide (CID 129457742) is N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](N2CCC(O)CC2)[C@@H](O)CC1.
What is the InChIKey of N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is QQSAAZIIQPADFB-VTZPFEBOSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-27-15-5-8-22(27)24(31)26-18-25(19-6-3-2-4-7-19)13-9-21(23(30)10-14-25)28-16-11-20(29)12-17-28/h2-8,15,20-21,23,29-30H,9-14,16-18H2,1H3,(H,26,31)/t21-,23+,25+/m1/s1.
What are the key properties of N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide?
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 425.57 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 129457742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).