5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol

C37H52N3O4- — CID 162791595

IUPAC5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol
SMILESCCC1CCCC(C(O)CC(O)CCc2ccc(O)c(OCCC(c3ccnc(N)c3)C3(c4ccc[n-]4)CCCC3)c2)CC1
InChIInChI=1S/C37H52N3O4/c1-2-26-7-5-8-28(13-10-26)33(43)25-30(41)14-11-27-12-15-32(42)34(23-27)44-22-17-31(29-16-21-40-36(38)24-29)37(18-3-4-19-37)35-9-6-20-39-35/h6,9,12,15-16,20-21,23-24,26,28,30-31,33,41-43H,2-5,7-8,10-11,13-14,17-19,22,25H2,1H3,(H2,38,40)/q-1
InChIKeyDCRYPYHEEWMVBB-UHFFFAOYSA-N
MW602.84 g/mol
LogP7.04
Rot. Bonds14

About 5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol

5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol (PubChem CID 162791595) has the molecular formula C37H52N3O4- and a molecular weight of 602.84 g/mol. Its IUPAC name is 5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol.

Molecular Properties

Compound Name5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol
PubChem CID162791595
Molecular FormulaC37H52N3O4-
Molecular Weight602.84 g/mol
Exact Mass602.40
IUPAC Name5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol
SMILESCCC1CCCC(C(O)CC(O)CCc2ccc(O)c(OCCC(c3ccnc(N)c3)C3(c4ccc[n-]4)CCCC3)c2)CC1
InChIInChI=1S/C37H52N3O4/c1-2-26-7-5-8-28(13-10-26)33(43)25-30(41)14-11-27-12-15-32(42)34(23-27)44-22-17-31(29-16-21-40-36(38)24-29)37(18-3-4-19-37)35-9-6-20-39-35/h6,9,12,15-16,20-21,23-24,26,28,30-31,33,41-43H,2-5,7-8,10-11,13-14,17-19,22,25H2,1H3,(H2,38,40)/q-1
InChIKeyDCRYPYHEEWMVBB-UHFFFAOYSA-N
XLogP7.04
TPSA122.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol?
The IUPAC name of 5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol (CID 162791595) is 5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol.
What is the SMILES notation for 5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol?
The canonical SMILES for 5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol is CCC1CCCC(C(O)CC(O)CCc2ccc(O)c(OCCC(c3ccnc(N)c3)C3(c4ccc[n-]4)CCCC3)c2)CC1.
What is the InChIKey of 5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol?
The InChIKey is DCRYPYHEEWMVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N3O4/c1-2-26-7-5-8-28(13-10-26)33(43)25-30(41)14-11-27-12-15-32(42)34(23-27)44-22-17-31(29-16-21-40-36(38)24-29)37(18-3-4-19-37)35-9-6-20-39-35/h6,9,12,15-16,20-21,23-24,26,28,30-31,33,41-43H,2-5,7-8,10-11,13-14,17-19,22,25H2,1H3,(H2,38,40)/q-1.
What are the key properties of 5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol?
5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol has a molecular weight of 602.84 g/mol, XLogP of 7.04, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(2-amino-4-pyridinyl)-3-(1-pyrrol-1-id-2-ylcyclopentyl)propoxy]-4-hydroxyphenyl]-1-(4-ethylcycloheptyl)pentane-1,3-diol is sourced from PubChem (CID 162791595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).