(6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one

C29H30N6O4 — CID 158459692

IUPAC(6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
SMILESO=C1CCCN1c1ccc(-c2cnc(Cc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)nc2N2CCOCC2)cc1
InChIInChI=1S/C29H30N6O4/c36-26-2-1-9-34(26)21-5-3-20(4-6-21)23-17-30-25(32-28(23)33-10-12-38-13-11-33)15-19-14-24-29(31-16-19)39-18-22-7-8-27(37)35(22)24/h3-6,14,16-17,22H,1-2,7-13,15,18H2/t22-/m0/s1
InChIKeyHFAAUIHUFYYGPA-QFIPXVFZSA-N
MW526.60 g/mol
LogP2.98
Rot. Bonds5

About (6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one

(6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one (PubChem CID 158459692) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is (6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one.

Molecular Properties

Compound Name(6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
PubChem CID158459692
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Name(6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
SMILESO=C1CCCN1c1ccc(-c2cnc(Cc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)nc2N2CCOCC2)cc1
InChIInChI=1S/C29H30N6O4/c36-26-2-1-9-34(26)21-5-3-20(4-6-21)23-17-30-25(32-28(23)33-10-12-38-13-11-33)15-19-14-24-29(31-16-19)39-18-22-7-8-27(37)35(22)24/h3-6,14,16-17,22H,1-2,7-13,15,18H2/t22-/m0/s1
InChIKeyHFAAUIHUFYYGPA-QFIPXVFZSA-N
XLogP2.98
TPSA100.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one with MolForge

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Related Compounds

(6S)-12-[[4-cyclobutyloxy-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
CID 161060499
(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-[[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-[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
(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
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-[[5,5-dimethyl-8-(4-methyl-1,2,4-triazol-3-yl)chromeno[4,3-c]pyridin-3-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
CID 160938862
(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
1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 102501069
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The IUPAC name of (6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one (CID 158459692) is (6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one.
What is the SMILES notation for (6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The canonical SMILES for (6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one is O=C1CCCN1c1ccc(-c2cnc(Cc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)nc2N2CCOCC2)cc1.
What is the InChIKey of (6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The InChIKey is HFAAUIHUFYYGPA-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H30N6O4/c36-26-2-1-9-34(26)21-5-3-20(4-6-21)23-17-30-25(32-28(23)33-10-12-38-13-11-33)15-19-14-24-29(31-16-19)39-18-22-7-8-27(37)35(22)24/h3-6,14,16-17,22H,1-2,7-13,15,18H2/t22-/m0/s1.
What are the key properties of (6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
(6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one has a molecular weight of 526.60 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-12-[[4-morpholin-4-yl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]methyl]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one is sourced from PubChem (CID 158459692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).