(7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C28H34N10O3 — CID 168850653

IUPAC(7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc(-n2cc(Cn3cncn3)nn2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C28H34N10O3/c1-18(21-8-6-12-36(21)2)40-24-13-23(38-15-19(33-35-38)14-37-17-29-16-30-37)31-27(32-24)25-20-7-5-11-28(26(20)41-34-25)10-4-3-9-22(28)39/h13,15-18,21H,3-12,14H2,1-2H3/t18-,21-,28+/m0/s1
InChIKeyBUIHRKDPWVCESI-GZDZOCAYSA-N
MW558.65 g/mol
LogP2.93
Rot. Bonds7

About (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 168850653) has the molecular formula C28H34N10O3 and a molecular weight of 558.65 g/mol. Its IUPAC name is (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID168850653
Molecular FormulaC28H34N10O3
Molecular Weight558.65 g/mol
Exact Mass558.28
IUPAC Name(7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc(-n2cc(Cn3cncn3)nn2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C28H34N10O3/c1-18(21-8-6-12-36(21)2)40-24-13-23(38-15-19(33-35-38)14-37-17-29-16-30-37)31-27(32-24)25-20-7-5-11-28(26(20)41-34-25)10-4-3-9-22(28)39/h13,15-18,21H,3-12,14H2,1-2H3/t18-,21-,28+/m0/s1
InChIKeyBUIHRKDPWVCESI-GZDZOCAYSA-N
XLogP2.93
TPSA142.77 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168850653) is (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@H](Oc1cc(-n2cc(Cn3cncn3)nn2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C.
What is the InChIKey of (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is BUIHRKDPWVCESI-GZDZOCAYSA-N. The full InChI is InChI=1S/C28H34N10O3/c1-18(21-8-6-12-36(21)2)40-24-13-23(38-15-19(33-35-38)14-37-17-29-16-30-37)31-27(32-24)25-20-7-5-11-28(26(20)41-34-25)10-4-3-9-22(28)39/h13,15-18,21H,3-12,14H2,1-2H3/t18-,21-,28+/m0/s1.
What are the key properties of (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 558.65 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 168850653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).