N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide

C26H41N3O3 — CID 129456214

IUPACN-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide
SMILESO=C(CCN1CCCC1)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCC(O)CC2)CC1
InChIInChI=1S/C26H41N3O3/c30-22-10-18-29(19-11-22)23-8-13-26(14-9-24(23)31,21-6-2-1-3-7-21)20-27-25(32)12-17-28-15-4-5-16-28/h1-3,6-7,22-24,30-31H,4-5,8-20H2,(H,27,32)/t23-,24-,26-/m0/s1
InChIKeyLBGQMSNOGLEBFQ-GNKBHMEESA-N
MW443.63 g/mol
LogP2.29
Rot. Bonds7

About N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide

N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 129456214) has the molecular formula C26H41N3O3 and a molecular weight of 443.63 g/mol. Its IUPAC name is N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide
PubChem CID129456214
Molecular FormulaC26H41N3O3
Molecular Weight443.63 g/mol
Exact Mass443.31
IUPAC NameN-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide
SMILESO=C(CCN1CCCC1)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCC(O)CC2)CC1
InChIInChI=1S/C26H41N3O3/c30-22-10-18-29(19-11-22)23-8-13-26(14-9-24(23)31,21-6-2-1-3-7-21)20-27-25(32)12-17-28-15-4-5-16-28/h1-3,6-7,22-24,30-31H,4-5,8-20H2,(H,27,32)/t23-,24-,26-/m0/s1
InChIKeyLBGQMSNOGLEBFQ-GNKBHMEESA-N
XLogP2.29
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(1S,4R,5R)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]-3-piperidin-1-ylpropanamide
CID 110160086
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide
CID 110159954
2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
CID 110160088
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]cyclopentanecarboxamide
CID 129455850
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide
CID 110159901
3-amino-N-[[(1S,4R,5R)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]propanamide
CID 110160064
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide
CID 129457742
N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide
CID 110159910
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide
CID 110147321
2-cyclopropyl-N-[[(1S,4S,5S)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]acetamide
CID 110147441
2-ethoxy-N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
CID 129453569

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide (CID 129456214) is N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide is O=C(CCN1CCCC1)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCC(O)CC2)CC1.
What is the InChIKey of N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide?
The InChIKey is LBGQMSNOGLEBFQ-GNKBHMEESA-N. The full InChI is InChI=1S/C26H41N3O3/c30-22-10-18-29(19-11-22)23-8-13-26(14-9-24(23)31,21-6-2-1-3-7-21)20-27-25(32)12-17-28-15-4-5-16-28/h1-3,6-7,22-24,30-31H,4-5,8-20H2,(H,27,32)/t23-,24-,26-/m0/s1.
What are the key properties of N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide?
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 443.63 g/mol, XLogP of 2.29, 7 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]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 129456214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).