N-[6-[(2E,4E)-5-(methylideneamino)-4-[(4-methylpiperazin-1-yl)methyl]penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

C24H30N6O — CID 138605031

IUPACN-[6-[(2E,4E)-5-(methylideneamino)-4-[(4-methylpiperazin-1-yl)methyl]penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
SMILESC=N/C=C(\C=C(/C)c1cc2cc(NC(=O)C3CC3)ncc2cn1)CN1CCN(C)CC1
InChIInChI=1S/C24H30N6O/c1-17(10-18(13-25-2)16-30-8-6-29(3)7-9-30)22-11-20-12-23(27-15-21(20)14-26-22)28-24(31)19-4-5-19/h10-15,19H,2,4-9,16H2,1,3H3,(H,27,28,31)/b17-10+,18-13+
InChIKeyYVZLIWZBKOYXMT-YAUBYZHOSA-N
MW418.55 g/mol
LogP3.21
Rot. Bonds7

About N-[6-[(2E,4E)-5-(methylideneamino)-4-[(4-methylpiperazin-1-yl)methyl]penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

N-[6-[(2E,4E)-5-(methylideneamino)-4-[(4-methylpiperazin-1-yl)methyl]penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 138605031) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is N-[6-[(2E,4E)-5-(methylideneamino)-4-[(4-methylpiperazin-1-yl)methyl]penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[(2E,4E)-5-(methylideneamino)-4-[(4-methylpiperazin-1-yl)methyl]penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
PubChem CID138605031
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC NameN-[6-[(2E,4E)-5-(methylideneamino)-4-[(4-methylpiperazin-1-yl)methyl]penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
SMILESC=N/C=C(\C=C(/C)c1cc2cc(NC(=O)C3CC3)ncc2cn1)CN1CCN(C)CC1
InChIInChI=1S/C24H30N6O/c1-17(10-18(13-25-2)16-30-8-6-29(3)7-9-30)22-11-20-12-23(27-15-21(20)14-26-22)28-24(31)19-4-5-19/h10-15,19H,2,4-9,16H2,1,3H3,(H,27,28,31)/b17-10+,18-13+
InChIKeyYVZLIWZBKOYXMT-YAUBYZHOSA-N
XLogP3.21
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(2E,4E)-5-(methylideneamino)-4-[(4-methylpiperazin-1-yl)methyl]penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[(2E,4E)-5-(methylideneamino)-4-[(4-methylpiperazin-1-yl)methyl]penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 138605031) is N-[6-[(2E,4E)-5-(methylideneamino)-4-[(4-methylpiperazin-1-yl)methyl]penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[(2E,4E)-5-(methylideneamino)-4-[(4-methylpiperazin-1-yl)methyl]penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[(2E,4E)-5-(methylideneamino)-4-[(4-methylpiperazin-1-yl)methyl]penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is C=N/C=C(\C=C(/C)c1cc2cc(NC(=O)C3CC3)ncc2cn1)CN1CCN(C)CC1.
What is the InChIKey of N-[6-[(2E,4E)-5-(methylideneamino)-4-[(4-methylpiperazin-1-yl)methyl]penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The InChIKey is YVZLIWZBKOYXMT-YAUBYZHOSA-N. The full InChI is InChI=1S/C24H30N6O/c1-17(10-18(13-25-2)16-30-8-6-29(3)7-9-30)22-11-20-12-23(27-15-21(20)14-26-22)28-24(31)19-4-5-19/h10-15,19H,2,4-9,16H2,1,3H3,(H,27,28,31)/b17-10+,18-13+.
What are the key properties of N-[6-[(2E,4E)-5-(methylideneamino)-4-[(4-methylpiperazin-1-yl)methyl]penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
N-[6-[(2E,4E)-5-(methylideneamino)-4-[(4-methylpiperazin-1-yl)methyl]penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 418.55 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2E,4E)-5-(methylideneamino)-4-[(4-methylpiperazin-1-yl)methyl]penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138605031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).