9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one

C34H31N5O2 — CID 118346184

IUPAC9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one
SMILESC=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(N7CCN(C)CC7)cc6)cc5c43)cc21
InChIInChI=1S/C34H31N5O2/c1-3-32(40)38-15-14-24-6-11-28(21-31(24)38)39-33(41)13-8-26-22-35-30-12-7-25(20-29(30)34(26)39)23-4-9-27(10-5-23)37-18-16-36(2)17-19-37/h3-13,20-22H,1,14-19H2,2H3
InChIKeyDNXDQVLTWZNPEQ-UHFFFAOYSA-N
MW541.66 g/mol
LogP5.03
Rot. Bonds4

About 9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one

9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 118346184) has the molecular formula C34H31N5O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID118346184
Molecular FormulaC34H31N5O2
Molecular Weight541.66 g/mol
Exact Mass541.25
IUPAC Name9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one
SMILESC=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(N7CCN(C)CC7)cc6)cc5c43)cc21
InChIInChI=1S/C34H31N5O2/c1-3-32(40)38-15-14-24-6-11-28(21-31(24)38)39-33(41)13-8-26-22-35-30-12-7-25(20-29(30)34(26)39)23-4-9-27(10-5-23)37-18-16-36(2)17-19-37/h3-13,20-22H,1,14-19H2,2H3
InChIKeyDNXDQVLTWZNPEQ-UHFFFAOYSA-N
XLogP5.03
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one (CID 118346184) is 9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one is C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(N7CCN(C)CC7)cc6)cc5c43)cc21.
What is the InChIKey of 9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is DNXDQVLTWZNPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O2/c1-3-32(40)38-15-14-24-6-11-28(21-31(24)38)39-33(41)13-8-26-22-35-30-12-7-25(20-29(30)34(26)39)23-4-9-27(10-5-23)37-18-16-36(2)17-19-37/h3-13,20-22H,1,14-19H2,2H3.
What are the key properties of 9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one?
9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 541.66 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-methylpiperazin-1-yl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 118346184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).