N-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide

C27H32N4O4 — CID 110141090

IUPACN-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide
SMILESCC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)CNC(=O)c1cncc(O)c1
InChIInChI=1S/C27H32N4O4/c1-17(32)30-21(11-18-7-4-3-5-8-18)22-13-27(2)23(30)9-6-10-24(27)31(22)25(34)16-29-26(35)19-12-20(33)15-28-14-19/h3-5,7-8,12,14-15,21-24,33H,6,9-11,13,16H2,1-2H3,(H,29,35)/t21-,22+,23-,24+,27-/m1/s1
InChIKeyONJKLKCTIBJECL-KLWMKENUSA-N
MW476.58 g/mol
LogP2.52
Rot. Bonds5

About N-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide

N-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide (PubChem CID 110141090) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide
PubChem CID110141090
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC NameN-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide
SMILESCC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)CNC(=O)c1cncc(O)c1
InChIInChI=1S/C27H32N4O4/c1-17(32)30-21(11-18-7-4-3-5-8-18)22-13-27(2)23(30)9-6-10-24(27)31(22)25(34)16-29-26(35)19-12-20(33)15-28-14-19/h3-5,7-8,12,14-15,21-24,33H,6,9-11,13,16H2,1-2H3,(H,29,35)/t21-,22+,23-,24+,27-/m1/s1
InChIKeyONJKLKCTIBJECL-KLWMKENUSA-N
XLogP2.52
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide?
The IUPAC name of N-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide (CID 110141090) is N-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide?
The canonical SMILES for N-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide is CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)CNC(=O)c1cncc(O)c1.
What is the InChIKey of N-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide?
The InChIKey is ONJKLKCTIBJECL-KLWMKENUSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-17(32)30-21(11-18-7-4-3-5-8-18)22-13-27(2)23(30)9-6-10-24(27)31(22)25(34)16-29-26(35)19-12-20(33)15-28-14-19/h3-5,7-8,12,14-15,21-24,33H,6,9-11,13,16H2,1-2H3,(H,29,35)/t21-,22+,23-,24+,27-/m1/s1.
What are the key properties of N-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide?
N-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2R,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-5-hydroxypyridine-3-carboxamide is sourced from PubChem (CID 110141090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).