14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide

C31H32N6O3 — CID 59751846

IUPAC14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide
SMILESO=C(NCCN1CCCC1)c1cn2c3c(c(N4CCN(c5ccccn5)CC4)ccc3c1=O)Oc1ccccc1-2
InChIInChI=1S/C31H32N6O3/c38-29-22-10-11-25(35-17-19-36(20-18-35)27-9-3-4-12-32-27)30-28(22)37(24-7-1-2-8-26(24)40-30)21-23(29)31(39)33-13-16-34-14-5-6-15-34/h1-4,7-12,21H,5-6,13-20H2,(H,33,39)
InChIKeyQVBBUFIAVYSOMF-UHFFFAOYSA-N
MW536.64 g/mol
LogP3.64
Rot. Bonds6

About 14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide

14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide (PubChem CID 59751846) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide.

Molecular Properties

Compound Name14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide
PubChem CID59751846
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Name14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide
SMILESO=C(NCCN1CCCC1)c1cn2c3c(c(N4CCN(c5ccccn5)CC4)ccc3c1=O)Oc1ccccc1-2
InChIInChI=1S/C31H32N6O3/c38-29-22-10-11-25(35-17-19-36(20-18-35)27-9-3-4-12-32-27)30-28(22)37(24-7-1-2-8-26(24)40-30)21-23(29)31(39)33-13-16-34-14-5-6-15-34/h1-4,7-12,21H,5-6,13-20H2,(H,33,39)
InChIKeyQVBBUFIAVYSOMF-UHFFFAOYSA-N
XLogP3.64
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide with MolForge

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Related Compounds

14-oxo-10-(2-pyridin-2-ylethylamino)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide
CID 59751709
11-fluoro-N-(2-morpholin-4-ylethyl)-10-(2-morpholin-4-ylethylamino)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide
CID 58744844
ethane;11-fluoro-N-(2-morpholin-4-ylethyl)-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide
CID 142953748
5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 59751836
14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
CID 58744429
5-chloro-11-fluoro-10-[4-(2-methylpropanoyl)piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 59751807
5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 59751741
4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide
CID 59751753
11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one
CID 58744673
11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 58743963
4-chloro-10,11-difluoro-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide;ethyl 4-chloro-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 162178057
5-chloro-11-fluoro-14-oxo-10-(oxolan-2-ylmethylamino)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 59751828

Frequently Asked Questions

What is the IUPAC name of 14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide?
The IUPAC name of 14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide (CID 59751846) is 14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide.
What is the SMILES notation for 14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide?
The canonical SMILES for 14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide is O=C(NCCN1CCCC1)c1cn2c3c(c(N4CCN(c5ccccn5)CC4)ccc3c1=O)Oc1ccccc1-2.
What is the InChIKey of 14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide?
The InChIKey is QVBBUFIAVYSOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c38-29-22-10-11-25(35-17-19-36(20-18-35)27-9-3-4-12-32-27)30-28(22)37(24-7-1-2-8-26(24)40-30)21-23(29)31(39)33-13-16-34-14-5-6-15-34/h1-4,7-12,21H,5-6,13-20H2,(H,33,39).
What are the key properties of 14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide?
14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide has a molecular weight of 536.64 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-oxo-10-(4-pyridin-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaene-15-carboxamide is sourced from PubChem (CID 59751846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).