4-(7-chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol

C22H21ClN4O — CID 135971376

IUPAC4-(7-chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol
SMILESOc1ccc(-c2ccnc3cc(Cl)ccc23)cc1CNCCCn1ccnc1
InChIInChI=1S/C22H21ClN4O/c23-18-3-4-20-19(6-8-26-21(20)13-18)16-2-5-22(28)17(12-16)14-24-7-1-10-27-11-9-25-15-27/h2-6,8-9,11-13,15,24,28H,1,7,10,14H2
InChIKeyPCPFYCQPTAYYGN-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.64
Rot. Bonds7

About 4-(7-chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol

4-(7-chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol (PubChem CID 135971376) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 4-(7-chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol.

Molecular Properties

Compound Name4-(7-chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol
PubChem CID135971376
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name4-(7-chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol
SMILESOc1ccc(-c2ccnc3cc(Cl)ccc23)cc1CNCCCn1ccnc1
InChIInChI=1S/C22H21ClN4O/c23-18-3-4-20-19(6-8-26-21(20)13-18)16-2-5-22(28)17(12-16)14-24-7-1-10-27-11-9-25-15-27/h2-6,8-9,11-13,15,24,28H,1,7,10,14H2
InChIKeyPCPFYCQPTAYYGN-UHFFFAOYSA-N
XLogP4.64
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol?
The IUPAC name of 4-(7-chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol (CID 135971376) is 4-(7-chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol.
What is the SMILES notation for 4-(7-chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol?
The canonical SMILES for 4-(7-chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol is Oc1ccc(-c2ccnc3cc(Cl)ccc23)cc1CNCCCn1ccnc1.
What is the InChIKey of 4-(7-chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol?
The InChIKey is PCPFYCQPTAYYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c23-18-3-4-20-19(6-8-26-21(20)13-18)16-2-5-22(28)17(12-16)14-24-7-1-10-27-11-9-25-15-27/h2-6,8-9,11-13,15,24,28H,1,7,10,14H2.
What are the key properties of 4-(7-chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol?
4-(7-chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol has a molecular weight of 392.89 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol is sourced from PubChem (CID 135971376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).