(1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide

C29H31N5O3 — CID 135640044

IUPAC(1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide
SMILESCC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCc1ccccn1)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O
InChIInChI=1S/C29H31N5O3/c1-18(35)32-22-8-9-25-20(14-22)15-24(29(37)31-12-10-21-5-2-3-11-30-21)28-23-13-19(17-34(25)28)16-33-26(23)6-4-7-27(33)36/h2-9,11,14,19,23-24,28H,10,12-13,15-17H2,1H3,(H,31,37)(H,32,35)/t19-,23+,24+,28+/m0/s1
InChIKeyURXBDGOYWNUPAW-PBDIFJQKSA-N
MW497.60 g/mol
LogP2.73
Rot. Bonds5

About (1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide

(1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide (PubChem CID 135640044) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is (1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide.

Molecular Properties

Compound Name(1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide
PubChem CID135640044
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name(1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide
SMILESCC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCc1ccccn1)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O
InChIInChI=1S/C29H31N5O3/c1-18(35)32-22-8-9-25-20(14-22)15-24(29(37)31-12-10-21-5-2-3-11-30-21)28-23-13-19(17-34(25)28)16-33-26(23)6-4-7-27(33)36/h2-9,11,14,19,23-24,28H,10,12-13,15-17H2,1H3,(H,31,37)(H,32,35)/t19-,23+,24+,28+/m0/s1
InChIKeyURXBDGOYWNUPAW-PBDIFJQKSA-N
XLogP2.73
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide with MolForge

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Related Compounds

(1S,2R,13R)-7-acetamido-16-oxo-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide
CID 163332126
7-[hydroxy(oxido)amino]-N-[2-(4-hydroxyphenyl)ethyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
CID 163179533
(2S,3R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
CID 163147167
1-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-(2-pyridin-2-ylethyl)urea
CID 75522555
trans-(1S,2S)-2-(3,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)cyclopropane-1-carboxamide
CID 95243220
(2S,3R)-N-[5-(1-methylbenzimidazol-2-yl)pentyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
CID 135639899
1-(3,5-dimethylphenyl)-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
CID 46109979
(4aS,5R)-3-[(4-fluorophenyl)methyl]-8-nitro-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118950
1-benzhydryl-N-(2-pyridin-2-ylethyl)azetidine-3-carboxamide
CID 71702513
1-(2,3-dihydro-1H-inden-5-yl)-3-(2-pyridin-2-ylethyl)urea
CID 47032533
N'-(5-acetamido-2-fluorophenyl)-N-(2-pyridin-2-ylethyl)oxamide
CID 86995548
(3S)-1-cyclopentyl-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
CID 94181168

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide?
The IUPAC name of (1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide (CID 135640044) is (1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide.
What is the SMILES notation for (1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide?
The canonical SMILES for (1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide is CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCc1ccccn1)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O.
What is the InChIKey of (1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide?
The InChIKey is URXBDGOYWNUPAW-PBDIFJQKSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-18(35)32-22-8-9-25-20(14-22)15-24(29(37)31-12-10-21-5-2-3-11-30-21)28-23-13-19(17-34(25)28)16-33-26(23)6-4-7-27(33)36/h2-9,11,14,19,23-24,28H,10,12-13,15-17H2,1H3,(H,31,37)(H,32,35)/t19-,23+,24+,28+/m0/s1.
What are the key properties of (1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide?
(1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,13R)-7-acetamido-16-oxo-N-(2-pyridin-2-ylethyl)-11,15-diazapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,17,19-pentaene-3-carboxamide is sourced from PubChem (CID 135640044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).