(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one

C32H44N2O3 — CID 71598542

IUPAC(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCCC(=O)N1)CC1(CCC1)O2
InChIInChI=1S/C32H44N2O3/c1-2-23-14-15-30-26(19-23)28(21-32(37-30)16-9-17-32)33-22-29(35)27-20-25-12-8-11-24(18-25)10-6-4-3-5-7-13-31(36)34-27/h8,11-12,14-15,18-19,27-29,33,35H,2-7,9-10,13,16-17,20-22H2,1H3,(H,34,36)/t27-,28-,29+/m0/s1
InChIKeyQPAQZVPVDCXNCF-YTCPBCGMSA-N
MW504.72 g/mol
LogP5.57
Rot. Bonds5

About (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one

(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one (PubChem CID 71598542) has the molecular formula C32H44N2O3 and a molecular weight of 504.72 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[11.3.1]heptadeca-1(16),13(17),14-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[11.3.1]heptadeca-1(16),13(17),14-trien-5-one
PubChem CID71598542
Molecular FormulaC32H44N2O3
Molecular Weight504.72 g/mol
Exact Mass504.34
IUPAC Name(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCCC(=O)N1)CC1(CCC1)O2
InChIInChI=1S/C32H44N2O3/c1-2-23-14-15-30-26(19-23)28(21-32(37-30)16-9-17-32)33-22-29(35)27-20-25-12-8-11-24(18-25)10-6-4-3-5-7-13-31(36)34-27/h8,11-12,14-15,18-19,27-29,33,35H,2-7,9-10,13,16-17,20-22H2,1H3,(H,34,36)/t27-,28-,29+/m0/s1
InChIKeyQPAQZVPVDCXNCF-YTCPBCGMSA-N
XLogP5.57
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 55.57
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[11.3.1]heptadeca-1(16),13(17),14-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[11.3.1]heptadeca-1(16),13(17),14-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[11.3.1]heptadeca-1(16),13(17),14-trien-5-one (CID 71598542) is (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-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[11.3.1]heptadeca-1(16),13(17),14-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[11.3.1]heptadeca-1(16),13(17),14-trien-5-one is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCCC(=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[11.3.1]heptadeca-1(16),13(17),14-trien-5-one?
The InChIKey is QPAQZVPVDCXNCF-YTCPBCGMSA-N. The full InChI is InChI=1S/C32H44N2O3/c1-2-23-14-15-30-26(19-23)28(21-32(37-30)16-9-17-32)33-22-29(35)27-20-25-12-8-11-24(18-25)10-6-4-3-5-7-13-31(36)34-27/h8,11-12,14-15,18-19,27-29,33,35H,2-7,9-10,13,16-17,20-22H2,1H3,(H,34,36)/t27-,28-,29+/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[11.3.1]heptadeca-1(16),13(17),14-trien-5-one?
(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-5-one has a molecular weight of 504.72 g/mol, XLogP of 5.57, 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[11.3.1]heptadeca-1(16),13(17),14-trien-5-one is sourced from PubChem (CID 71598542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).