(7S)-3-[4-[(3R)-1-methylpyrrolidin-3-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

C28H39N5O3 — CID 168850368

IUPAC(7S)-3-[4-[(3R)-1-methylpyrrolidin-3-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([C@@H]2CCN(C)C2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C28H39N5O3/c1-18(22-9-7-14-33(22)3)35-24-16-21(19-11-15-32(2)17-19)29-27(30-24)25-20-8-6-13-28(26(20)36-31-25)12-5-4-10-23(28)34/h16,18-19,22H,4-15,17H2,1-3H3/t18-,19+,22-,28+/m0/s1
InChIKeySBIUDAVMFQRUCR-PRLRPILQSA-N
MW493.65 g/mol
LogP4.13
Rot. Bonds5

About (7S)-3-[4-[(3R)-1-methylpyrrolidin-3-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)-1-methylpyrrolidin-3-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 168850368) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is (7S)-3-[4-[(3R)-1-methylpyrrolidin-3-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)-1-methylpyrrolidin-3-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 CID168850368
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name(7S)-3-[4-[(3R)-1-methylpyrrolidin-3-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([C@@H]2CCN(C)C2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C28H39N5O3/c1-18(22-9-7-14-33(22)3)35-24-16-21(19-11-15-32(2)17-19)29-27(30-24)25-20-8-6-13-28(26(20)36-31-25)12-5-4-10-23(28)34/h16,18-19,22H,4-15,17H2,1-3H3/t18-,19+,22-,28+/m0/s1
InChIKeySBIUDAVMFQRUCR-PRLRPILQSA-N
XLogP4.13
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (7S)-3-[4-[(3R)-1-methylpyrrolidin-3-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)-1-methylpyrrolidin-3-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)-1-methylpyrrolidin-3-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 168850368) is (7S)-3-[4-[(3R)-1-methylpyrrolidin-3-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)-1-methylpyrrolidin-3-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)-1-methylpyrrolidin-3-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([C@@H]2CCN(C)C2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C.
What is the InChIKey of (7S)-3-[4-[(3R)-1-methylpyrrolidin-3-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 SBIUDAVMFQRUCR-PRLRPILQSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-18(22-9-7-14-33(22)3)35-24-16-21(19-11-15-32(2)17-19)29-27(30-24)25-20-8-6-13-28(26(20)36-31-25)12-5-4-10-23(28)34/h16,18-19,22H,4-15,17H2,1-3H3/t18-,19+,22-,28+/m0/s1.
What are the key properties of (7S)-3-[4-[(3R)-1-methylpyrrolidin-3-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)-1-methylpyrrolidin-3-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 493.65 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-[(3R)-1-methylpyrrolidin-3-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 168850368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).