1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

C29H34N6O3 — CID 131943464

IUPAC1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
SMILESO=C(c1cnc2c(c1)CCC2)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O
InChIInChI=1S/C29H34N6O3/c36-27(23-17-22-3-1-4-26(22)31-19-23)34-14-10-29(11-15-34)18-24-20-35(33-32-24)13-2-16-38-25-7-5-21(6-8-25)9-12-30-28(29)37/h5-8,17,19-20H,1-4,9-16,18H2,(H,30,37)
InChIKeyCBIDNYKIRMFNGY-UHFFFAOYSA-N
MW514.63 g/mol
LogP2.77
Rot. Bonds1

About 1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (PubChem CID 131943464) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.

Molecular Properties

Compound Name1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
PubChem CID131943464
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
SMILESO=C(c1cnc2c(c1)CCC2)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O
InChIInChI=1S/C29H34N6O3/c36-27(23-17-22-3-1-4-26(22)31-19-23)34-14-10-29(11-15-34)18-24-20-35(33-32-24)13-2-16-38-25-7-5-21(6-8-25)9-12-30-28(29)37/h5-8,17,19-20H,1-4,9-16,18H2,(H,30,37)
InChIKeyCBIDNYKIRMFNGY-UHFFFAOYSA-N
XLogP2.77
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one with MolForge

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Related Compounds

1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
CID 131951536
1'-(6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
CID 131942407
1'-[2-(ethylamino)pyrimidine-5-carbonyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one
CID 131931852
1'-(1-propylpyrazole-4-carbonyl)spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
CID 133071479
(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
CID 72929853
(7S)-7-benzyl-1'-(3,5-dimethylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131924221
1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
CID 110064252
(7S)-7-benzyl-1'-(4-methoxy-3-methylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131942877
1'-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one
CID 131931284
6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72850528
(7S)-7-benzyl-1'-(cyclopentanecarbonyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131942428
1'-(1H-indazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110067946

Frequently Asked Questions

What is the IUPAC name of 1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The IUPAC name of 1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (CID 131943464) is 1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.
What is the SMILES notation for 1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The canonical SMILES for 1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is O=C(c1cnc2c(c1)CCC2)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O.
What is the InChIKey of 1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The InChIKey is CBIDNYKIRMFNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c36-27(23-17-22-3-1-4-26(22)31-19-23)34-14-10-29(11-15-34)18-24-20-35(33-32-24)13-2-16-38-25-7-5-21(6-8-25)9-12-30-28(29)37/h5-8,17,19-20H,1-4,9-16,18H2,(H,30,37).
What are the key properties of 1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one has a molecular weight of 514.63 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is sourced from PubChem (CID 131943464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).