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

C28H40N6O3 — CID 168850355

IUPAC(7S)-3-[4-(4-methylpiperazin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc(N2CCN(C)CC2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C28H40N6O3/c1-19(21-9-7-13-33(21)3)36-24-18-23(34-16-14-32(2)15-17-34)29-27(30-24)25-20-8-6-12-28(26(20)37-31-25)11-5-4-10-22(28)35/h18-19,21H,4-17H2,1-3H3/t19-,21-,28+/m0/s1
InChIKeyAVMPPTCWHLARAF-BDHWGLMFSA-N
MW508.67 g/mol
LogP3.46
Rot. Bonds5

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

(7S)-3-[4-(4-methylpiperazin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 168850355) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is (7S)-3-[4-(4-methylpiperazin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[4-(4-methylpiperazin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID168850355
Molecular FormulaC28H40N6O3
Molecular Weight508.67 g/mol
Exact Mass508.32
IUPAC Name(7S)-3-[4-(4-methylpiperazin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc(N2CCN(C)CC2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C28H40N6O3/c1-19(21-9-7-13-33(21)3)36-24-18-23(34-16-14-32(2)15-17-34)29-27(30-24)25-20-8-6-12-28(26(20)37-31-25)11-5-4-10-22(28)35/h18-19,21H,4-17H2,1-3H3/t19-,21-,28+/m0/s1
InChIKeyAVMPPTCWHLARAF-BDHWGLMFSA-N
XLogP3.46
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (7S)-3-[4-(4-methylpiperazin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]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-(4-methylpiperazin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[4-(4-methylpiperazin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168850355) is (7S)-3-[4-(4-methylpiperazin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]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-(4-methylpiperazin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[4-(4-methylpiperazin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@H](Oc1cc(N2CCN(C)CC2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C.
What is the InChIKey of (7S)-3-[4-(4-methylpiperazin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is AVMPPTCWHLARAF-BDHWGLMFSA-N. The full InChI is InChI=1S/C28H40N6O3/c1-19(21-9-7-13-33(21)3)36-24-18-23(34-16-14-32(2)15-17-34)29-27(30-24)25-20-8-6-12-28(26(20)37-31-25)11-5-4-10-22(28)35/h18-19,21H,4-17H2,1-3H3/t19-,21-,28+/m0/s1.
What are the key properties of (7S)-3-[4-(4-methylpiperazin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[4-(4-methylpiperazin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 508.67 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-(4-methylpiperazin-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 168850355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).