(7S)-3-[4-[(3R)-3-(dimethylamino)pyrrolidin-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

C29H42N6O3 — CID 168850459

IUPAC(7S)-3-[4-[(3R)-3-(dimethylamino)pyrrolidin-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(N2CC[C@@H](N(C)C)C2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C29H42N6O3/c1-19(22-10-8-15-34(22)4)37-25-17-24(35-16-12-20(18-35)33(2)3)30-28(31-25)26-21-9-7-14-29(27(21)38-32-26)13-6-5-11-23(29)36/h17,19-20,22H,5-16,18H2,1-4H3/t19-,20+,22-,29+/m0/s1
InChIKeyKTDKVLNYTLIFGF-VLPHDFCLSA-N
MW522.69 g/mol
LogP3.85
Rot. Bonds6

About (7S)-3-[4-[(3R)-3-(dimethylamino)pyrrolidin-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-[(3R)-3-(dimethylamino)pyrrolidin-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 168850459) has the molecular formula C29H42N6O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is (7S)-3-[4-[(3R)-3-(dimethylamino)pyrrolidin-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-[(3R)-3-(dimethylamino)pyrrolidin-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 CID168850459
Molecular FormulaC29H42N6O3
Molecular Weight522.69 g/mol
Exact Mass522.33
IUPAC Name(7S)-3-[4-[(3R)-3-(dimethylamino)pyrrolidin-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(N2CC[C@@H](N(C)C)C2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C29H42N6O3/c1-19(22-10-8-15-34(22)4)37-25-17-24(35-16-12-20(18-35)33(2)3)30-28(31-25)26-21-9-7-14-29(27(21)38-32-26)13-6-5-11-23(29)36/h17,19-20,22H,5-16,18H2,1-4H3/t19-,20+,22-,29+/m0/s1
InChIKeyKTDKVLNYTLIFGF-VLPHDFCLSA-N
XLogP3.85
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (7S)-3-[4-[(3R)-3-(dimethylamino)pyrrolidin-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-[(3R)-3-(dimethylamino)pyrrolidin-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-[(3R)-3-(dimethylamino)pyrrolidin-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 168850459) is (7S)-3-[4-[(3R)-3-(dimethylamino)pyrrolidin-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-[(3R)-3-(dimethylamino)pyrrolidin-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-[(3R)-3-(dimethylamino)pyrrolidin-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(N2CC[C@@H](N(C)C)C2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C.
What is the InChIKey of (7S)-3-[4-[(3R)-3-(dimethylamino)pyrrolidin-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 KTDKVLNYTLIFGF-VLPHDFCLSA-N. The full InChI is InChI=1S/C29H42N6O3/c1-19(22-10-8-15-34(22)4)37-25-17-24(35-16-12-20(18-35)33(2)3)30-28(31-25)26-21-9-7-14-29(27(21)38-32-26)13-6-5-11-23(29)36/h17,19-20,22H,5-16,18H2,1-4H3/t19-,20+,22-,29+/m0/s1.
What are the key properties of (7S)-3-[4-[(3R)-3-(dimethylamino)pyrrolidin-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-[(3R)-3-(dimethylamino)pyrrolidin-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 522.69 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-[(3R)-3-(dimethylamino)pyrrolidin-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 168850459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).