2-[1-[[5-[2-(aminomethyl)phenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]cyclohexyl]acetic acid

C32H39ClN4O4 — CID 174573914

IUPAC2-[1-[[5-[2-(aminomethyl)phenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]cyclohexyl]acetic acid
SMILESCN(C)CCCOc1cc(-c2nc(C(=O)NC3(CC(=O)O)CCCCC3)ccc2-c2ccccc2CN)ccc1Cl
InChIInChI=1S/C32H39ClN4O4/c1-37(2)17-8-18-41-28-19-22(11-13-26(28)33)30-25(24-10-5-4-9-23(24)21-34)12-14-27(35-30)31(40)36-32(20-29(38)39)15-6-3-7-16-32/h4-5,9-14,19H,3,6-8,15-18,20-21,34H2,1-2H3,(H,36,40)(H,38,39)
InChIKeyBDNYVUWSALJMLR-UHFFFAOYSA-N
MW579.14 g/mol
LogP5.77
Rot. Bonds12

About 2-[1-[[5-[2-(aminomethyl)phenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]cyclohexyl]acetic acid

2-[1-[[5-[2-(aminomethyl)phenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]cyclohexyl]acetic acid (PubChem CID 174573914) has the molecular formula C32H39ClN4O4 and a molecular weight of 579.14 g/mol. Its IUPAC name is 2-[1-[[5-[2-(aminomethyl)phenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[5-[2-(aminomethyl)phenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]cyclohexyl]acetic acid
PubChem CID174573914
Molecular FormulaC32H39ClN4O4
Molecular Weight579.14 g/mol
Exact Mass578.27
IUPAC Name2-[1-[[5-[2-(aminomethyl)phenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]cyclohexyl]acetic acid
SMILESCN(C)CCCOc1cc(-c2nc(C(=O)NC3(CC(=O)O)CCCCC3)ccc2-c2ccccc2CN)ccc1Cl
InChIInChI=1S/C32H39ClN4O4/c1-37(2)17-8-18-41-28-19-22(11-13-26(28)33)30-25(24-10-5-4-9-23(24)21-34)12-14-27(35-30)31(40)36-32(20-29(38)39)15-6-3-7-16-32/h4-5,9-14,19H,3,6-8,15-18,20-21,34H2,1-2H3,(H,36,40)(H,38,39)
InChIKeyBDNYVUWSALJMLR-UHFFFAOYSA-N
XLogP5.77
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.14
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-[2-(aminomethyl)phenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[5-[2-(aminomethyl)phenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]cyclohexyl]acetic acid (CID 174573914) is 2-[1-[[5-[2-(aminomethyl)phenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[5-[2-(aminomethyl)phenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[5-[2-(aminomethyl)phenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]cyclohexyl]acetic acid is CN(C)CCCOc1cc(-c2nc(C(=O)NC3(CC(=O)O)CCCCC3)ccc2-c2ccccc2CN)ccc1Cl.
What is the InChIKey of 2-[1-[[5-[2-(aminomethyl)phenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]cyclohexyl]acetic acid?
The InChIKey is BDNYVUWSALJMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O4/c1-37(2)17-8-18-41-28-19-22(11-13-26(28)33)30-25(24-10-5-4-9-23(24)21-34)12-14-27(35-30)31(40)36-32(20-29(38)39)15-6-3-7-16-32/h4-5,9-14,19H,3,6-8,15-18,20-21,34H2,1-2H3,(H,36,40)(H,38,39).
What are the key properties of 2-[1-[[5-[2-(aminomethyl)phenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]cyclohexyl]acetic acid?
2-[1-[[5-[2-(aminomethyl)phenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]cyclohexyl]acetic acid has a molecular weight of 579.14 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-[2-(aminomethyl)phenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]cyclohexyl]acetic acid is sourced from PubChem (CID 174573914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).