2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol

C32H36Cl2N4O4 — CID 146206918

IUPAC2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)NCCO)c(OC)n4)c3Cl)c2Cl)ccc1[C@H](C)NCCO
InChIInChI=1S/C32H36Cl2N4O4/c1-19(35-15-17-39)21-11-13-27(37-31(21)41-3)25-9-5-7-23(29(25)33)24-8-6-10-26(30(24)34)28-14-12-22(32(38-28)42-4)20(2)36-16-18-40/h5-14,19-20,35-36,39-40H,15-18H2,1-4H3/t19-,20-/m0/s1
InChIKeyMKSADAHCJNHVJH-PMACEKPBSA-N
MW611.57 g/mol
LogP6.09
Rot. Bonds13

About 2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol

2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol (PubChem CID 146206918) has the molecular formula C32H36Cl2N4O4 and a molecular weight of 611.57 g/mol. Its IUPAC name is 2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol.

Molecular Properties

Compound Name2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol
PubChem CID146206918
Molecular FormulaC32H36Cl2N4O4
Molecular Weight611.57 g/mol
Exact Mass610.21
IUPAC Name2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)NCCO)c(OC)n4)c3Cl)c2Cl)ccc1[C@H](C)NCCO
InChIInChI=1S/C32H36Cl2N4O4/c1-19(35-15-17-39)21-11-13-27(37-31(21)41-3)25-9-5-7-23(29(25)33)24-8-6-10-26(30(24)34)28-14-12-22(32(38-28)42-4)20(2)36-16-18-40/h5-14,19-20,35-36,39-40H,15-18H2,1-4H3/t19-,20-/m0/s1
InChIKeyMKSADAHCJNHVJH-PMACEKPBSA-N
XLogP6.09
TPSA108.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.57
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol?
The IUPAC name of 2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol (CID 146206918) is 2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol.
What is the SMILES notation for 2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol?
The canonical SMILES for 2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol is COc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)NCCO)c(OC)n4)c3Cl)c2Cl)ccc1[C@H](C)NCCO.
What is the InChIKey of 2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol?
The InChIKey is MKSADAHCJNHVJH-PMACEKPBSA-N. The full InChI is InChI=1S/C32H36Cl2N4O4/c1-19(35-15-17-39)21-11-13-27(37-31(21)41-3)25-9-5-7-23(29(25)33)24-8-6-10-26(30(24)34)28-14-12-22(32(38-28)42-4)20(2)36-16-18-40/h5-14,19-20,35-36,39-40H,15-18H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of 2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol?
2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol has a molecular weight of 611.57 g/mol, XLogP of 6.09, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[6-[2-chloro-3-[2-chloro-3-[5-[(1S)-1-(2-hydroxyethylamino)ethyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]ethyl]amino]ethanol is sourced from PubChem (CID 146206918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).