1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C33H29N5O — CID 46190794

IUPAC1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESCN1CCN(Cc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2)CC1
InChIInChI=1S/C33H29N5O/c1-36-14-16-37(17-15-36)22-23-6-10-28(11-7-23)38-32(39)13-9-26-20-35-31-12-8-24(19-29(31)33(26)38)27-18-25-4-2-3-5-30(25)34-21-27/h2-13,18-21H,14-17,22H2,1H3
InChIKeyMLRYKMPLYNACRR-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.50
Rot. Bonds4

About 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 46190794) has the molecular formula C33H29N5O and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
PubChem CID46190794
Molecular FormulaC33H29N5O
Molecular Weight511.63 g/mol
Exact Mass511.24
IUPAC Name1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESCN1CCN(Cc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2)CC1
InChIInChI=1S/C33H29N5O/c1-36-14-16-37(17-15-36)22-23-6-10-28(11-7-23)38-32(39)13-9-26-20-35-31-12-8-24(19-29(31)33(26)38)27-18-25-4-2-3-5-30(25)34-21-27/h2-13,18-21H,14-17,22H2,1H3
InChIKeyMLRYKMPLYNACRR-UHFFFAOYSA-N
XLogP5.50
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 46190794) is 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is CN1CCN(Cc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2)CC1.
What is the InChIKey of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The InChIKey is MLRYKMPLYNACRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O/c1-36-14-16-37(17-15-36)22-23-6-10-28(11-7-23)38-32(39)13-9-26-20-35-31-12-8-24(19-29(31)33(26)38)27-18-25-4-2-3-5-30(25)34-21-27/h2-13,18-21H,14-17,22H2,1H3.
What are the key properties of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 511.63 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 46190794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).