(4S)-6,7-dimethoxy-N-(naphthalen-1-ylmethyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine

C26H29NO3 — CID 70594660

IUPAC(4S)-6,7-dimethoxy-N-(naphthalen-1-ylmethyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine
SMILESCOc1cc2c(cc1OC)[C@@H](NCc1cccc3ccccc13)CC1(CCCC1)O2
InChIInChI=1S/C26H29NO3/c1-28-24-14-21-22(27-17-19-10-7-9-18-8-3-4-11-20(18)19)16-26(12-5-6-13-26)30-23(21)15-25(24)29-2/h3-4,7-11,14-15,22,27H,5-6,12-13,16-17H2,1-2H3/t22-/m0/s1
InChIKeyOYGBJZKRBPUKGM-QFIPXVFZSA-N
MW403.52 g/mol
LogP5.78
Rot. Bonds5

About (4S)-6,7-dimethoxy-N-(naphthalen-1-ylmethyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine

(4S)-6,7-dimethoxy-N-(naphthalen-1-ylmethyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine (PubChem CID 70594660) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is (4S)-6,7-dimethoxy-N-(naphthalen-1-ylmethyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine.

Molecular Properties

Compound Name(4S)-6,7-dimethoxy-N-(naphthalen-1-ylmethyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine
PubChem CID70594660
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name(4S)-6,7-dimethoxy-N-(naphthalen-1-ylmethyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine
SMILESCOc1cc2c(cc1OC)[C@@H](NCc1cccc3ccccc13)CC1(CCCC1)O2
InChIInChI=1S/C26H29NO3/c1-28-24-14-21-22(27-17-19-10-7-9-18-8-3-4-11-20(18)19)16-26(12-5-6-13-26)30-23(21)15-25(24)29-2/h3-4,7-11,14-15,22,27H,5-6,12-13,16-17H2,1-2H3/t22-/m0/s1
InChIKeyOYGBJZKRBPUKGM-QFIPXVFZSA-N
XLogP5.78
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-6,7-dimethoxy-N-(naphthalen-1-ylmethyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine?
The IUPAC name of (4S)-6,7-dimethoxy-N-(naphthalen-1-ylmethyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine (CID 70594660) is (4S)-6,7-dimethoxy-N-(naphthalen-1-ylmethyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine.
What is the SMILES notation for (4S)-6,7-dimethoxy-N-(naphthalen-1-ylmethyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine?
The canonical SMILES for (4S)-6,7-dimethoxy-N-(naphthalen-1-ylmethyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine is COc1cc2c(cc1OC)[C@@H](NCc1cccc3ccccc13)CC1(CCCC1)O2.
What is the InChIKey of (4S)-6,7-dimethoxy-N-(naphthalen-1-ylmethyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine?
The InChIKey is OYGBJZKRBPUKGM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29NO3/c1-28-24-14-21-22(27-17-19-10-7-9-18-8-3-4-11-20(18)19)16-26(12-5-6-13-26)30-23(21)15-25(24)29-2/h3-4,7-11,14-15,22,27H,5-6,12-13,16-17H2,1-2H3/t22-/m0/s1.
What are the key properties of (4S)-6,7-dimethoxy-N-(naphthalen-1-ylmethyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine?
(4S)-6,7-dimethoxy-N-(naphthalen-1-ylmethyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine has a molecular weight of 403.52 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6,7-dimethoxy-N-(naphthalen-1-ylmethyl)spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine is sourced from PubChem (CID 70594660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).