1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one

C28H29N5O2 — CID 166886644

IUPAC1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one
SMILES[H]/N=c1\cc(N2CCCc3cc(C(=O)N4CCc5ccccc5C4)cnc32)ccn1C(=O)C(=C)CC
InChIInChI=1S/C28H29N5O2/c1-3-19(2)27(34)33-14-11-24(16-25(33)29)32-12-6-9-21-15-23(17-30-26(21)32)28(35)31-13-10-20-7-4-5-8-22(20)18-31/h4-5,7-8,11,14-17,29H,2-3,6,9-10,12-13,18H2,1H3/b29-25+
InChIKeyFNCIOXJYJDPOCZ-XLVZBRSZSA-N
MW467.57 g/mol
LogP4.25
Rot. Bonds4

About 1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one

1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one (PubChem CID 166886644) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one.

Molecular Properties

Compound Name1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one
PubChem CID166886644
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one
SMILES[H]/N=c1\cc(N2CCCc3cc(C(=O)N4CCc5ccccc5C4)cnc32)ccn1C(=O)C(=C)CC
InChIInChI=1S/C28H29N5O2/c1-3-19(2)27(34)33-14-11-24(16-25(33)29)32-12-6-9-21-15-23(17-30-26(21)32)28(35)31-13-10-20-7-4-5-8-22(20)18-31/h4-5,7-8,11,14-17,29H,2-3,6,9-10,12-13,18H2,1H3/b29-25+
InChIKeyFNCIOXJYJDPOCZ-XLVZBRSZSA-N
XLogP4.25
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one?
The IUPAC name of 1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one (CID 166886644) is 1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one.
What is the SMILES notation for 1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one?
The canonical SMILES for 1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one is [H]/N=c1\cc(N2CCCc3cc(C(=O)N4CCc5ccccc5C4)cnc32)ccn1C(=O)C(=C)CC.
What is the InChIKey of 1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one?
The InChIKey is FNCIOXJYJDPOCZ-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-3-19(2)27(34)33-14-11-24(16-25(33)29)32-12-6-9-21-15-23(17-30-26(21)32)28(35)31-13-10-20-7-4-5-8-22(20)18-31/h4-5,7-8,11,14-17,29H,2-3,6,9-10,12-13,18H2,1H3/b29-25+.
What are the key properties of 1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one?
1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one has a molecular weight of 467.57 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-imino-1-pyridinyl]-2-methylidenebutan-1-one is sourced from PubChem (CID 166886644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).