(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

C24H22N6O3 — CID 142612466

IUPAC(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
SMILESO=C1CCCN1c1ccc(-c2cnc(Nc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)cn2)cc1
InChIInChI=1S/C24H22N6O3/c31-22-2-1-9-29(22)17-5-3-15(4-6-17)19-12-26-21(13-25-19)28-16-10-20-24(27-11-16)33-14-18-7-8-23(32)30(18)20/h3-6,10-13,18H,1-2,7-9,14H2,(H,26,28)/t18-/m0/s1
InChIKeyHKOZXWDRHZYCFX-SFHVURJKSA-N
MW442.48 g/mol
LogP3.30
Rot. Bonds4

About (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

(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 (PubChem CID 142612466) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142612466
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name(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
SMILESO=C1CCCN1c1ccc(-c2cnc(Nc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)cn2)cc1
InChIInChI=1S/C24H22N6O3/c31-22-2-1-9-29(22)17-5-3-15(4-6-17)19-12-26-21(13-25-19)28-16-10-20-24(27-11-16)33-14-18-7-8-23(32)30(18)20/h3-6,10-13,18H,1-2,7-9,14H2,(H,26,28)/t18-/m0/s1
InChIKeyHKOZXWDRHZYCFX-SFHVURJKSA-N
XLogP3.30
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CCCN1c1ccc(-c2cnc(Nc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)cn2)cc1.
What is the InChIKey of (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?
The InChIKey is HKOZXWDRHZYCFX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22N6O3/c31-22-2-1-9-29(22)17-5-3-15(4-6-17)19-12-26-21(13-25-19)28-16-10-20-24(27-11-16)33-14-18-7-8-23(32)30(18)20/h3-6,10-13,18H,1-2,7-9,14H2,(H,26,28)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.48 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142612466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).