1'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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

C29H36N6O4 — CID 131914458

IUPAC1'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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
SMILESCc1cccc(=O)n1CCC(=O)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O
InChIInChI=1S/C29H36N6O4/c1-22-4-2-5-27(37)35(22)16-11-26(36)33-17-12-29(13-18-33)20-24-21-34(32-31-24)15-3-19-39-25-8-6-23(7-9-25)10-14-30-28(29)38/h2,4-9,21H,3,10-20H2,1H3,(H,30,38)
InChIKeyRCHSNYUBHJIKAL-UHFFFAOYSA-N
MW532.65 g/mol
LogP2.13
Rot. Bonds3

About 1'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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 131914458) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 1'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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 CID131914458
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Name1'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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
SMILESCc1cccc(=O)n1CCC(=O)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O
InChIInChI=1S/C29H36N6O4/c1-22-4-2-5-27(37)35(22)16-11-26(36)33-17-12-29(13-18-33)20-24-21-34(32-31-24)15-3-19-39-25-8-6-23(7-9-25)10-14-30-28(29)38/h2,4-9,21H,3,10-20H2,1H3,(H,30,38)
InChIKeyRCHSNYUBHJIKAL-UHFFFAOYSA-N
XLogP2.13
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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

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CID 16067154
1-(4-methoxybenzyl)-N-{[1-(2-phenylethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 26317306
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CID 45223282
1-(2-aminoethyl)-N-(4-sec-butoxybenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 70734120
1-cyclopropyl-N-(1-(1-(4-(piperidin-4-ylmethoxy)phenyl)ethyl)azetidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 132210882
1-cyclopropyl-N-(1-{1-[4-(piperidin-3-ylmethoxy)phenyl]ethyl}azetidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 132220082
7-butoxy-2-oxo-N-[6-[4-(piperidin-1-ylmethyl)triazol-1-yl]hexyl]chromene-3-carboxamide
CID 172468194
[4-(3,4-Dimethylphenoxy)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119736615
(12S,15R)-12-benzyl-15-methyl-2-oxa-5,6,7,10,13,16-hexaazatricyclo[17.2.2.1~5,8~]tetracosa-1(21),6,8(24),19,22-pentaene-11,14,17-trione
CID 131918259
1'-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-12H-spiro[2-oxa-6,7,8,13-tetraazatricyclo[14.2.2.1~6,9~]henicosa-1(18),7,9(21),16,19-pentaene-11,4'-piperidin]-12-one
CID 131920170
1'-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-12H-spiro[2-oxa-6,7,8,13-tetraazatricyclo[14.2.2.1~6,9~]henicosa-1(18),7,9(21),16,19-pentaene-11,4'-piperidin]-12-one
CID 137196608
2-(1-ethyltriazol-4-yl)-1-[(3R)-3-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 164640240

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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 131914458) is 1'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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 Cc1cccc(=O)n1CCC(=O)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O.
What is the InChIKey of 1'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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 RCHSNYUBHJIKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-22-4-2-5-27(37)35(22)16-11-26(36)33-17-12-29(13-18-33)20-24-21-34(32-31-24)15-3-19-39-25-8-6-23(7-9-25)10-14-30-28(29)38/h2,4-9,21H,3,10-20H2,1H3,(H,30,38).
What are the key properties of 1'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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 532.65 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]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 131914458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).