(2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol

C25H34N2O2 — CID 59468644

IUPAC(2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol
SMILESCCc1ccc2c(c1)C(NC[C@@H](O)[C@@H](N)Cc1ccccc1)CC1(CCCC1)O2
InChIInChI=1S/C25H34N2O2/c1-2-18-10-11-24-20(14-18)22(16-25(29-24)12-6-7-13-25)27-17-23(28)21(26)15-19-8-4-3-5-9-19/h3-5,8-11,14,21-23,27-28H,2,6-7,12-13,15-17,26H2,1H3/t21-,22?,23+/m0/s1
InChIKeyMXRXWYMFXBIDLD-OCESARCHSA-N
MW394.56 g/mol
LogP3.91
Rot. Bonds7

About (2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol

(2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol (PubChem CID 59468644) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol
PubChem CID59468644
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name(2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol
SMILESCCc1ccc2c(c1)C(NC[C@@H](O)[C@@H](N)Cc1ccccc1)CC1(CCCC1)O2
InChIInChI=1S/C25H34N2O2/c1-2-18-10-11-24-20(14-18)22(16-25(29-24)12-6-7-13-25)27-17-23(28)21(26)15-19-8-4-3-5-9-19/h3-5,8-11,14,21-23,27-28H,2,6-7,12-13,15-17,26H2,1H3/t21-,22?,23+/m0/s1
InChIKeyMXRXWYMFXBIDLD-OCESARCHSA-N
XLogP3.91
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol (CID 59468644) is (2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol is CCc1ccc2c(c1)C(NC[C@@H](O)[C@@H](N)Cc1ccccc1)CC1(CCCC1)O2.
What is the InChIKey of (2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol?
The InChIKey is MXRXWYMFXBIDLD-OCESARCHSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-2-18-10-11-24-20(14-18)22(16-25(29-24)12-6-7-13-25)27-17-23(28)21(26)15-19-8-4-3-5-9-19/h3-5,8-11,14,21-23,27-28H,2,6-7,12-13,15-17,26H2,1H3/t21-,22?,23+/m0/s1.
What are the key properties of (2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol?
(2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol has a molecular weight of 394.56 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol is sourced from PubChem (CID 59468644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).