1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol

C35H47N3O4 — CID 163085965

IUPAC1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol
SMILESNc1cc(C(CCOc2cc(CCC(O)CC(O)C3CCCC4CCC=CC4C3)ccc2O)Cc2ccc[nH]2)ccn1
InChIInChI=1S/C35H47N3O4/c36-35-22-27(14-17-38-35)28(21-30-9-4-16-37-30)15-18-42-34-19-24(11-13-32(34)40)10-12-31(39)23-33(41)29-8-3-7-25-5-1-2-6-26(25)20-29/h2,4,6,9,11,13-14,16-17,19,22,25-26,28-29,31,33,37,39-41H,1,3,5,7-8,10,12,15,18,20-21,23H2,(H2,36,38)
InChIKeyZKMVLSXOOBAJFC-UHFFFAOYSA-N
MW573.78 g/mol
LogP6.31
Rot. Bonds13

About 1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol

1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol (PubChem CID 163085965) has the molecular formula C35H47N3O4 and a molecular weight of 573.78 g/mol. Its IUPAC name is 1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol.

Molecular Properties

Compound Name1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol
PubChem CID163085965
Molecular FormulaC35H47N3O4
Molecular Weight573.78 g/mol
Exact Mass573.36
IUPAC Name1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol
SMILESNc1cc(C(CCOc2cc(CCC(O)CC(O)C3CCCC4CCC=CC4C3)ccc2O)Cc2ccc[nH]2)ccn1
InChIInChI=1S/C35H47N3O4/c36-35-22-27(14-17-38-35)28(21-30-9-4-16-37-30)15-18-42-34-19-24(11-13-32(34)40)10-12-31(39)23-33(41)29-8-3-7-25-5-1-2-6-26(25)20-29/h2,4,6,9,11,13-14,16-17,19,22,25-26,28-29,31,33,37,39-41H,1,3,5,7-8,10,12,15,18,20-21,23H2,(H2,36,38)
InChIKeyZKMVLSXOOBAJFC-UHFFFAOYSA-N
XLogP6.31
TPSA124.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 56.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol?
The IUPAC name of 1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol (CID 163085965) is 1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol.
What is the SMILES notation for 1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol?
The canonical SMILES for 1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol is Nc1cc(C(CCOc2cc(CCC(O)CC(O)C3CCCC4CCC=CC4C3)ccc2O)Cc2ccc[nH]2)ccn1.
What is the InChIKey of 1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol?
The InChIKey is ZKMVLSXOOBAJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O4/c36-35-22-27(14-17-38-35)28(21-30-9-4-16-37-30)15-18-42-34-19-24(11-13-32(34)40)10-12-31(39)23-33(41)29-8-3-7-25-5-1-2-6-26(25)20-29/h2,4,6,9,11,13-14,16-17,19,22,25-26,28-29,31,33,37,39-41H,1,3,5,7-8,10,12,15,18,20-21,23H2,(H2,36,38).
What are the key properties of 1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol?
1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol has a molecular weight of 573.78 g/mol, XLogP of 6.31, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol is sourced from PubChem (CID 163085965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).