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

C27H37N5O3 — CID 168850924

IUPAC(7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc([C@H]2CCNC2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C27H37N5O3/c1-17(21-8-6-14-32(21)2)34-23-15-20(18-10-13-28-16-18)29-26(30-23)24-19-7-5-12-27(25(19)35-31-24)11-4-3-9-22(27)33/h15,17-18,21,28H,3-14,16H2,1-2H3/t17-,18-,21-,27+/m0/s1
InChIKeyHRCJMLAAAZMQKB-QTIYABHRSA-N
MW479.63 g/mol
LogP3.79
Rot. Bonds5

About (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-pyrrolidin-3-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-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 168850924) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-pyrrolidin-3-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-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID168850924
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name(7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc([C@H]2CCNC2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C27H37N5O3/c1-17(21-8-6-14-32(21)2)34-23-15-20(18-10-13-28-16-18)29-26(30-23)24-19-7-5-12-27(25(19)35-31-24)11-4-3-9-22(27)33/h15,17-18,21,28H,3-14,16H2,1-2H3/t17-,18-,21-,27+/m0/s1
InChIKeyHRCJMLAAAZMQKB-QTIYABHRSA-N
XLogP3.79
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-pyrrolidin-3-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-[(3S)-pyrrolidin-3-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-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168850924) is (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-pyrrolidin-3-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-[(3S)-pyrrolidin-3-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-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@H](Oc1cc([C@H]2CCNC2)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-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is HRCJMLAAAZMQKB-QTIYABHRSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-17(21-8-6-14-32(21)2)34-23-15-20(18-10-13-28-16-18)29-26(30-23)24-19-7-5-12-27(25(19)35-31-24)11-4-3-9-22(27)33/h15,17-18,21,28H,3-14,16H2,1-2H3/t17-,18-,21-,27+/m0/s1.
What are the key properties of (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-pyrrolidin-3-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-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 479.63 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 168850924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).