(2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one

C25H34N2O3 — CID 70987422

IUPAC(2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one
SMILESCOC1COCCC1NC1CC[C@@]2(C1)C(=O)N1CC=C(c3ccccc3)CC1C2C
InChIInChI=1S/C25H34N2O3/c1-17-22-14-19(18-6-4-3-5-7-18)9-12-27(22)24(28)25(17)11-8-20(15-25)26-21-10-13-30-16-23(21)29-2/h3-7,9,17,20-23,26H,8,10-16H2,1-2H3/t17?,20?,21?,22?,23?,25-/m0/s1
InChIKeyUTIHJLWBXMVYSD-OSJXCTQZSA-N
MW410.56 g/mol
LogP3.25
Rot. Bonds4

About (2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one

(2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one (PubChem CID 70987422) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one.

Molecular Properties

Compound Name(2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one
PubChem CID70987422
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name(2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one
SMILESCOC1COCCC1NC1CC[C@@]2(C1)C(=O)N1CC=C(c3ccccc3)CC1C2C
InChIInChI=1S/C25H34N2O3/c1-17-22-14-19(18-6-4-3-5-7-18)9-12-27(22)24(28)25(17)11-8-20(15-25)26-21-10-13-30-16-23(21)29-2/h3-7,9,17,20-23,26H,8,10-16H2,1-2H3/t17?,20?,21?,22?,23?,25-/m0/s1
InChIKeyUTIHJLWBXMVYSD-OSJXCTQZSA-N
XLogP3.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one?
The IUPAC name of (2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one (CID 70987422) is (2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one.
What is the SMILES notation for (2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one?
The canonical SMILES for (2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one is COC1COCCC1NC1CC[C@@]2(C1)C(=O)N1CC=C(c3ccccc3)CC1C2C.
What is the InChIKey of (2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one?
The InChIKey is UTIHJLWBXMVYSD-OSJXCTQZSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-17-22-14-19(18-6-4-3-5-7-18)9-12-27(22)24(28)25(17)11-8-20(15-25)26-21-10-13-30-16-23(21)29-2/h3-7,9,17,20-23,26H,8,10-16H2,1-2H3/t17?,20?,21?,22?,23?,25-/m0/s1.
What are the key properties of (2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one?
(2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one has a molecular weight of 410.56 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one is sourced from PubChem (CID 70987422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).