10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one

C29H27N5O4 — CID 155494083

IUPAC10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one
SMILESCOc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCCC3c3cccnc3)cc(c1)-n1ccnc1-2
InChIInChI=1S/C29H27N5O4/c1-37-25-7-6-20-15-26(25)38-18-27(35)32-16-19-12-22(14-23(13-19)33-11-9-31-28(20)33)29(36)34-10-3-5-24(34)21-4-2-8-30-17-21/h2,4,6-9,11-15,17,24H,3,5,10,16,18H2,1H3,(H,32,35)
InChIKeyUXUVOCNZISHCQU-UHFFFAOYSA-N
MW509.57 g/mol
LogP3.93
Rot. Bonds3

About 10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one

10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one (PubChem CID 155494083) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is 10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one.

Molecular Properties

Compound Name10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one
PubChem CID155494083
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC Name10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one
SMILESCOc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCCC3c3cccnc3)cc(c1)-n1ccnc1-2
InChIInChI=1S/C29H27N5O4/c1-37-25-7-6-20-15-26(25)38-18-27(35)32-16-19-12-22(14-23(13-19)33-11-9-31-28(20)33)29(36)34-10-3-5-24(34)21-4-2-8-30-17-21/h2,4,6-9,11-15,17,24H,3,5,10,16,18H2,1H3,(H,32,35)
InChIKeyUXUVOCNZISHCQU-UHFFFAOYSA-N
XLogP3.93
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one with MolForge

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Related Compounds

10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxylic acid
CID 154816380
19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one
CID 155498241
10-methoxy-14-oxo-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide
CID 155912279
10-methoxy-14-oxo-N-[2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide
CID 155504683
N-[(5-fluoro-1H-indol-2-yl)methyl]-10-methoxy-N-methyl-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide
CID 155500485
(3,5-dimethoxyphenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867000
(3,5-dichloro-4-methylphenyl)-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 97207892
imidazo[1,2-a]pyridin-6-yl-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 97149736
(3,5-dimethoxy-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731703
(5S)-5-[2-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-oxoethyl]pyrrolidin-2-one
CID 155507194
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 95127464
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 130423668

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one?
The IUPAC name of 10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one (CID 155494083) is 10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one.
What is the SMILES notation for 10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one?
The canonical SMILES for 10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one is COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCCC3c3cccnc3)cc(c1)-n1ccnc1-2.
What is the InChIKey of 10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one?
The InChIKey is UXUVOCNZISHCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-37-25-7-6-20-15-26(25)38-18-27(35)32-16-19-12-22(14-23(13-19)33-11-9-31-28(20)33)29(36)34-10-3-5-24(34)21-4-2-8-30-17-21/h2,4,6-9,11-15,17,24H,3,5,10,16,18H2,1H3,(H,32,35).
What are the key properties of 10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one?
10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one has a molecular weight of 509.57 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-19-(2-pyridin-3-ylpyrrolidine-1-carbonyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one is sourced from PubChem (CID 155494083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).