(4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one

C29H39N5O4 — CID 110064491

IUPAC(4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one
SMILESCc1cc(=O)n(CCC(=O)N2CCC3(CCCCc4ccccc4OC[C@@H]4CCCN4C3=O)CC2)c(N)n1
InChIInChI=1S/C29H39N5O4/c1-21-19-26(36)34(28(30)31-21)16-11-25(35)32-17-13-29(14-18-32)12-5-4-8-22-7-2-3-10-24(22)38-20-23-9-6-15-33(23)27(29)37/h2-3,7,10,19,23H,4-6,8-9,11-18,20H2,1H3,(H2,30,31)/t23-/m0/s1
InChIKeyBAXVWWKOIOWONU-QHCPKHFHSA-N
MW521.66 g/mol
LogP2.93
Rot. Bonds3

About (4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one

(4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one (PubChem CID 110064491) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is (4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one.

Molecular Properties

Compound Name(4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one
PubChem CID110064491
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Name(4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one
SMILESCc1cc(=O)n(CCC(=O)N2CCC3(CCCCc4ccccc4OC[C@@H]4CCCN4C3=O)CC2)c(N)n1
InChIInChI=1S/C29H39N5O4/c1-21-19-26(36)34(28(30)31-21)16-11-25(35)32-17-13-29(14-18-32)12-5-4-8-22-7-2-3-10-24(22)38-20-23-9-6-15-33(23)27(29)37/h2-3,7,10,19,23H,4-6,8-9,11-18,20H2,1H3,(H2,30,31)/t23-/m0/s1
InChIKeyBAXVWWKOIOWONU-QHCPKHFHSA-N
XLogP2.93
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one with MolForge

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Related Compounds

(4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one
CID 133068529
1-[2-oxo-2-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-yl]ethyl]pyrimidine-2,4-dione
CID 133068490
N-[5-[(4S)-9-oxospiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-1'-carbonyl]-2-pyridinyl]acetamide
CID 133068507
5-(5-methyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-5-oxopentanoic acid
CID 110072277
(4R)-4-methyl-1'-(3-phenylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067854
1'-(3-cyclobutylpropanoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066310
1'-[3-(2-ethylbenzimidazol-1-yl)propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133065995
1'-(3-cyclopentylpropanoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067180
1'-[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110062926
1'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070843
5-methyl-1'-(2-methylpropanoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065249
1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133066920

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one?
The IUPAC name of (4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one (CID 110064491) is (4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one.
What is the SMILES notation for (4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one?
The canonical SMILES for (4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one is Cc1cc(=O)n(CCC(=O)N2CCC3(CCCCc4ccccc4OC[C@@H]4CCCN4C3=O)CC2)c(N)n1.
What is the InChIKey of (4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one?
The InChIKey is BAXVWWKOIOWONU-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-21-19-26(36)34(28(30)31-21)16-11-25(35)32-17-13-29(14-18-32)12-5-4-8-22-7-2-3-10-24(22)38-20-23-9-6-15-33(23)27(29)37/h2-3,7,10,19,23H,4-6,8-9,11-18,20H2,1H3,(H2,30,31)/t23-/m0/s1.
What are the key properties of (4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one?
(4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one has a molecular weight of 521.66 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-[3-(2-amino-4-methyl-6-oxopyrimidin-1-yl)propanoyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one is sourced from PubChem (CID 110064491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).