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

C24H29N7O3 — CID 170029127

IUPAC(7S)-3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(triazol-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCN1CCC[C@H]1COc1cc(-n2nccn2)nc(-c2onc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=1S/C24H29N7O3/c1-30-13-5-6-16(30)15-33-20-14-19(31-25-11-12-26-31)27-23(28-20)21-17-7-4-10-24(22(17)29-34-21)9-3-2-8-18(24)32/h11-12,14,16H,2-10,13,15H2,1H3/t16-,24+/m0/s1
InChIKeyTXVSGMJQAVNGDD-UPCLLVRISA-N
MW463.54 g/mol
LogP2.90
Rot. Bonds5

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

(7S)-3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(triazol-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 170029127) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is (7S)-3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(triazol-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(triazol-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID170029127
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name(7S)-3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(triazol-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCN1CCC[C@H]1COc1cc(-n2nccn2)nc(-c2onc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=1S/C24H29N7O3/c1-30-13-5-6-16(30)15-33-20-14-19(31-25-11-12-26-31)27-23(28-20)21-17-7-4-10-24(22(17)29-34-21)9-3-2-8-18(24)32/h11-12,14,16H,2-10,13,15H2,1H3/t16-,24+/m0/s1
InChIKeyTXVSGMJQAVNGDD-UPCLLVRISA-N
XLogP2.90
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(triazol-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(triazol-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one (CID 170029127) is (7S)-3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(triazol-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(triazol-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(triazol-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one is CN1CCC[C@H]1COc1cc(-n2nccn2)nc(-c2onc3c2CCC[C@@]32CCCCC2=O)n1.
What is the InChIKey of (7S)-3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(triazol-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is TXVSGMJQAVNGDD-UPCLLVRISA-N. The full InChI is InChI=1S/C24H29N7O3/c1-30-13-5-6-16(30)15-33-20-14-19(31-25-11-12-26-31)27-23(28-20)21-17-7-4-10-24(22(17)29-34-21)9-3-2-8-18(24)32/h11-12,14,16H,2-10,13,15H2,1H3/t16-,24+/m0/s1.
What are the key properties of (7S)-3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(triazol-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(triazol-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 463.54 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(triazol-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 170029127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).