N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide

C23H29N3O3 — CID 110160003

IUPACN-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide
SMILESCC(=O)N[C@H]1CC[C@](CNC(=O)c2ccc(C)nc2)(c2ccccc2)CC[C@@H]1O
InChIInChI=1S/C23H29N3O3/c1-16-8-9-18(14-24-16)22(29)25-15-23(19-6-4-3-5-7-19)12-10-20(26-17(2)27)21(28)11-13-23/h3-9,14,20-21,28H,10-13,15H2,1-2H3,(H,25,29)(H,26,27)/t20-,21-,23-/m0/s1
InChIKeyBYTQTALBXNPALF-FUDKSRODSA-N
MW395.50 g/mol
LogP2.50
Rot. Bonds5

About N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide

N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide (PubChem CID 110160003) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide
PubChem CID110160003
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide
SMILESCC(=O)N[C@H]1CC[C@](CNC(=O)c2ccc(C)nc2)(c2ccccc2)CC[C@@H]1O
InChIInChI=1S/C23H29N3O3/c1-16-8-9-18(14-24-16)22(29)25-15-23(19-6-4-3-5-7-19)12-10-20(26-17(2)27)21(28)11-13-23/h3-9,14,20-21,28H,10-13,15H2,1-2H3,(H,25,29)(H,26,27)/t20-,21-,23-/m0/s1
InChIKeyBYTQTALBXNPALF-FUDKSRODSA-N
XLogP2.50
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-N-[(1-phenylcyclobutyl)methyl]pyrazine-2-carboxamide
CID 52556515
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide
CID 110159946
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-6-methylpyridine-3-carboxamide
CID 115362723
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide
CID 110147321
methyl 6-[(1-phenylcyclobutyl)methylcarbamoyl]pyridine-3-carboxylate
CID 134001978
1-(2-hydroxycyclohexyl)-3-[(1-phenylcyclobutyl)methyl]urea
CID 110933213
4-(cyclopropanecarbonylamino)-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 24614531
3,5-diacetamido-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 51111712
5,6-dichloro-N-[(1-phenylcyclopropyl)methyl]pyridine-3-carboxamide
CID 46462401
4-fluoro-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 737856
4-amino-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 110462616
6-methyl-N-phenacylpyridine-3-carboxamide
CID 64991652

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide (CID 110160003) is N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide is CC(=O)N[C@H]1CC[C@](CNC(=O)c2ccc(C)nc2)(c2ccccc2)CC[C@@H]1O.
What is the InChIKey of N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide?
The InChIKey is BYTQTALBXNPALF-FUDKSRODSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-16-8-9-18(14-24-16)22(29)25-15-23(19-6-4-3-5-7-19)12-10-20(26-17(2)27)21(28)11-13-23/h3-9,14,20-21,28H,10-13,15H2,1-2H3,(H,25,29)(H,26,27)/t20-,21-,23-/m0/s1.
What are the key properties of N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide?
N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 2.50, 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-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 110160003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).