(1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol

C33H46N3O5- — CID 162791411

IUPAC(1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol
SMILESNc1cc([C@H](CCOc2cc(CC[C@@H](O)C[C@@H](O)[C@H]3CCC[C@@H](CCO)CC3)ccc2O)Cc2ccc[n-]2)ccn1
InChIInChI=1S/C33H46N3O5/c34-33-21-26(12-16-36-33)27(20-28-5-2-15-35-28)14-18-41-32-19-24(8-11-30(32)39)7-10-29(38)22-31(40)25-4-1-3-23(6-9-25)13-17-37/h2,5,8,11-12,15-16,19,21,23,25,27,29,31,37-40H,1,3-4,6-7,9-10,13-14,17-18,20,22H2,(H2,34,36)/q-1/t23-,25+,27-,29-,31-/m1/s1
InChIKeyGIUUBEQRWCJIJW-QZADQVKKSA-N
MW564.75 g/mol
LogP4.75
Rot. Bonds15

About (1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol

(1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol (PubChem CID 162791411) has the molecular formula C33H46N3O5- and a molecular weight of 564.75 g/mol. Its IUPAC name is (1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol.

Molecular Properties

Compound Name(1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol
PubChem CID162791411
Molecular FormulaC33H46N3O5-
Molecular Weight564.75 g/mol
Exact Mass564.34
IUPAC Name(1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol
SMILESNc1cc([C@H](CCOc2cc(CC[C@@H](O)C[C@@H](O)[C@H]3CCC[C@@H](CCO)CC3)ccc2O)Cc2ccc[n-]2)ccn1
InChIInChI=1S/C33H46N3O5/c34-33-21-26(12-16-36-33)27(20-28-5-2-15-35-28)14-18-41-32-19-24(8-11-30(32)39)7-10-29(38)22-31(40)25-4-1-3-23(6-9-25)13-17-37/h2,5,8,11-12,15-16,19,21,23,25,27,29,31,37-40H,1,3-4,6-7,9-10,13-14,17-18,20,22H2,(H2,34,36)/q-1/t23-,25+,27-,29-,31-/m1/s1
InChIKeyGIUUBEQRWCJIJW-QZADQVKKSA-N
XLogP4.75
TPSA143.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.75
LogP ≤ 54.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol
CID 162791704
5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol
CID 162794703
(1S,2S,6S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol
CID 162792361
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
1-(3,4,5,5a,6,7,8,9,10,10a-decahydrocyclohepta[e]indol-9-yl)-5-[3-[3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]pentane-1,3-diol
CID 163088427
(1S,2S,6S)-2-[(1R)-3-[3-[(2R,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-1-hydroxypropyl]-6-(2-hydroxyethyl)cyclodec-4-yn-1-ol
CID 163054388
(1S,2S,3S,4R)-4-[(1S)-1-(2-amino-4-pyridinyl)-2-pyrrol-1-id-2-ylethyl]-3-[5-[(3R)-3-[(1R,5R,10S)-5-ethyl-10-(2-hydroxyethoxy)cyclodec-3-yn-1-yl]-3-hydroxypropyl]-2-hydroxyphenoxy]cyclohexane-1,2-diol
CID 162792412
13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
CID 162792417
1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione
CID 162876867
(2R,3S,5S)-5-(2-amino-4-pyridinyl)-3-[2-hydroxy-5-[(3R)-3-hydroxy-3-[(1S,5R,10S)-10-hydroxy-5-(2-hydroxyethyl)cyclodec-3-yn-1-yl]propyl]phenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol
CID 162801593
(1S,2R,6R,8S)-2-[(1R)-3-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-1-hydroxypropyl]-6-ethyl-8-[[(2S)-2-hydroxypropyl]amino]cyclodec-4-yn-1-ol
CID 162932236
[(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate
CID 163019091

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol?
The IUPAC name of (1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol (CID 162791411) is (1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol.
What is the SMILES notation for (1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol?
The canonical SMILES for (1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol is Nc1cc([C@H](CCOc2cc(CC[C@@H](O)C[C@@H](O)[C@H]3CCC[C@@H](CCO)CC3)ccc2O)Cc2ccc[n-]2)ccn1.
What is the InChIKey of (1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol?
The InChIKey is GIUUBEQRWCJIJW-QZADQVKKSA-N. The full InChI is InChI=1S/C33H46N3O5/c34-33-21-26(12-16-36-33)27(20-28-5-2-15-35-28)14-18-41-32-19-24(8-11-30(32)39)7-10-29(38)22-31(40)25-4-1-3-23(6-9-25)13-17-37/h2,5,8,11-12,15-16,19,21,23,25,27,29,31,37-40H,1,3-4,6-7,9-10,13-14,17-18,20,22H2,(H2,34,36)/q-1/t23-,25+,27-,29-,31-/m1/s1.
What are the key properties of (1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol?
(1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol has a molecular weight of 564.75 g/mol, XLogP of 4.75, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-5-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[(1S,4R)-4-(2-hydroxyethyl)cycloheptyl]pentane-1,3-diol is sourced from PubChem (CID 162791411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).