(6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one

C28H27N5O3 — CID 142612713

IUPAC(6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one
SMILESCc1cc(Nc2cnc3c(c2)N2C(=O)C4(CC4)C[C@H]2CO3)ncc1-c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C28H27N5O3/c1-17-11-24(29-15-22(17)18-4-6-20(7-5-18)32-10-2-3-25(32)34)31-19-12-23-26(30-14-19)36-16-21-13-28(8-9-28)27(35)33(21)23/h4-7,11-12,14-15,21H,2-3,8-10,13,16H2,1H3,(H,29,31)/t21-/m0/s1
InChIKeyMDQIDNDVZSSPIJ-NRFANRHFSA-N
MW481.56 g/mol
LogP4.60
Rot. Bonds4

About (6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one

(6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one (PubChem CID 142612713) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is (6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name(6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one
PubChem CID142612713
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name(6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one
SMILESCc1cc(Nc2cnc3c(c2)N2C(=O)C4(CC4)C[C@H]2CO3)ncc1-c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C28H27N5O3/c1-17-11-24(29-15-22(17)18-4-6-20(7-5-18)32-10-2-3-25(32)34)31-19-12-23-26(30-14-19)36-16-21-13-28(8-9-28)27(35)33(21)23/h4-7,11-12,14-15,21H,2-3,8-10,13,16H2,1H3,(H,29,31)/t21-/m0/s1
InChIKeyMDQIDNDVZSSPIJ-NRFANRHFSA-N
XLogP4.60
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one with MolForge

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Related Compounds

(6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yl-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one
CID 142612715
(6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methyl-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
CID 142612710
1-[4-[4-cyclopropyl-6-[[(6S)-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-12-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one
CID 166787996
(6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrazin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
CID 142612466
(6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
CID 155387279
(6S)-12-[[9-fluoro-5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-4,4-dimethyl-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
CID 142612038
N,N-dimethyl-4-[2-[[(6S)-3-oxospiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-12-yl]amino]pyrimidin-5-yl]benzamide
CID 142612568
1-[4-[6-[[1-(cyclopropanecarbonyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one
CID 142612441
1-[3-[[2-(hydroxymethyl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]amino]-5-methyl-5H-chromeno[4,3-c]pyridin-8-yl]pyrrolidin-2-one
CID 166707860
(6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
CID 142612310
(6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
CID 142612462
1-[5-methyl-3-[[1-(2-methylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]amino]-5H-chromeno[4,3-c]pyridin-8-yl]pyrrolidin-2-one
CID 142612084

Frequently Asked Questions

What is the IUPAC name of (6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one?
The IUPAC name of (6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one (CID 142612713) is (6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one.
What is the SMILES notation for (6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one?
The canonical SMILES for (6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one is Cc1cc(Nc2cnc3c(c2)N2C(=O)C4(CC4)C[C@H]2CO3)ncc1-c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of (6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one?
The InChIKey is MDQIDNDVZSSPIJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-17-11-24(29-15-22(17)18-4-6-20(7-5-18)32-10-2-3-25(32)34)31-19-12-23-26(30-14-19)36-16-21-13-28(8-9-28)27(35)33(21)23/h4-7,11-12,14-15,21H,2-3,8-10,13,16H2,1H3,(H,29,31)/t21-/m0/s1.
What are the key properties of (6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one?
(6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one has a molecular weight of 481.56 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-12-[[4-methyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4,1'-cyclopropane]-3-one is sourced from PubChem (CID 142612713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).