(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

C31H31N7O4 — CID 163332126

IUPAC(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
SMILESCC(=O)Nc1ccc2c(c1)CC(C(=O)NCCc1nc(-c3cccnc3)no1)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O
InChIInChI=1S/C31H31N7O4/c1-18(39)34-22-7-8-25-21(13-22)14-24(29-23-12-19(17-38(25)29)16-37-26(23)5-2-6-28(37)40)31(41)33-11-9-27-35-30(36-42-27)20-4-3-10-32-15-20/h2-8,10,13,15,19,23-24,29H,9,11-12,14,16-17H2,1H3,(H,33,41)(H,34,39)/t19-,23+,24?,29+/m0/s1
InChIKeyVCAPQDMQOAYGOD-JKOJJJAGSA-N
MW565.63 g/mol
LogP2.78
Rot. Bonds6

About (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

(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 (PubChem CID 163332126) has the molecular formula C31H31N7O4 and a molecular weight of 565.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163332126
Molecular FormulaC31H31N7O4
Molecular Weight565.63 g/mol
Exact Mass565.24
IUPAC Name(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
SMILESCC(=O)Nc1ccc2c(c1)CC(C(=O)NCCc1nc(-c3cccnc3)no1)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O
InChIInChI=1S/C31H31N7O4/c1-18(39)34-22-7-8-25-21(13-22)14-24(29-23-12-19(17-38(25)29)16-37-26(23)5-2-6-28(37)40)31(41)33-11-9-27-35-30(36-42-27)20-4-3-10-32-15-20/h2-8,10,13,15,19,23-24,29H,9,11-12,14,16-17H2,1H3,(H,33,41)(H,34,39)/t19-,23+,24?,29+/m0/s1
InChIKeyVCAPQDMQOAYGOD-JKOJJJAGSA-N
XLogP2.78
TPSA135.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(3R)-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97283179
N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 50745272
5-oxo-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 155917301
1-(oxan-4-yl)-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carboxamide
CID 119066688
2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 90647929
N-(4-acetylphenyl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 16765512
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55631662
N-[4-[1-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 46472498
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55625507
N-(3-methoxyphenyl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51233747
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 3159643

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)Nc1ccc2c(c1)CC(C(=O)NCCc1nc(-c3cccnc3)no1)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O.
What is the InChIKey of (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?
The InChIKey is VCAPQDMQOAYGOD-JKOJJJAGSA-N. The full InChI is InChI=1S/C31H31N7O4/c1-18(39)34-22-7-8-25-21(13-22)14-24(29-23-12-19(17-38(25)29)16-37-26(23)5-2-6-28(37)40)31(41)33-11-9-27-35-30(36-42-27)20-4-3-10-32-15-20/h2-8,10,13,15,19,23-24,29H,9,11-12,14,16-17H2,1H3,(H,33,41)(H,34,39)/t19-,23+,24?,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 565.63 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163332126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).