(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one

C31H42N2O3 — CID 71581444

IUPAC(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2
InChIInChI=1S/C31H42N2O3/c1-2-22-13-14-29-25(18-22)27(20-31(36-29)15-8-16-31)32-21-28(34)26-19-24-11-7-10-23(17-24)9-5-3-4-6-12-30(35)33-26/h7,10-11,13-14,17-18,26-28,32,34H,2-6,8-9,12,15-16,19-21H2,1H3,(H,33,35)/t26-,27-,28+/m0/s1
InChIKeyNUISAGYICVEVAE-HZFUHODCSA-N
MW490.69 g/mol
LogP5.18
Rot. Bonds5

About (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one

(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one (PubChem CID 71581444) has the molecular formula C31H42N2O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one
PubChem CID71581444
Molecular FormulaC31H42N2O3
Molecular Weight490.69 g/mol
Exact Mass490.32
IUPAC Name(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2
InChIInChI=1S/C31H42N2O3/c1-2-22-13-14-29-25(18-22)27(20-31(36-29)15-8-16-31)32-21-28(34)26-19-24-11-7-10-23(17-24)9-5-3-4-6-12-30(35)33-26/h7,10-11,13-14,17-18,26-28,32,34H,2-6,8-9,12,15-16,19-21H2,1H3,(H,33,35)/t26-,27-,28+/m0/s1
InChIKeyNUISAGYICVEVAE-HZFUHODCSA-N
XLogP5.18
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one?
The IUPAC name of (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one (CID 71581444) is (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one.
What is the SMILES notation for (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one?
The canonical SMILES for (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2.
What is the InChIKey of (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one?
The InChIKey is NUISAGYICVEVAE-HZFUHODCSA-N. The full InChI is InChI=1S/C31H42N2O3/c1-2-22-13-14-29-25(18-22)27(20-31(36-29)15-8-16-31)32-21-28(34)26-19-24-11-7-10-23(17-24)9-5-3-4-6-12-30(35)33-26/h7,10-11,13-14,17-18,26-28,32,34H,2-6,8-9,12,15-16,19-21H2,1H3,(H,33,35)/t26-,27-,28+/m0/s1.
What are the key properties of (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one?
(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one has a molecular weight of 490.69 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-5-one is sourced from PubChem (CID 71581444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).