3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide

C30H38N6O6 — CID 143467857

IUPAC3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
SMILESN/C=C\N(N)Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCOCC2)c2ccccc12
InChIInChI=1S/C30H38N6O6/c31-11-12-36(32)20-22-5-6-25(24-4-2-1-3-23(22)24)29(38)34-26-7-8-27(42-18-17-41-16-13-37)35-28(26)30(39)33-19-21-9-14-40-15-10-21/h1-8,11-12,21,37H,9-10,13-20,31-32H2,(H,33,39)(H,34,38)/b12-11-
InChIKeyKXWIGERZOUMDFH-QXMHVHEDSA-N
MW578.67 g/mol
LogP2.14
Rot. Bonds14

About 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide

3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide (PubChem CID 143467857) has the molecular formula C30H38N6O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
PubChem CID143467857
Molecular FormulaC30H38N6O6
Molecular Weight578.67 g/mol
Exact Mass578.29
IUPAC Name3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
SMILESN/C=C\N(N)Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCOCC2)c2ccccc12
InChIInChI=1S/C30H38N6O6/c31-11-12-36(32)20-22-5-6-25(24-4-2-1-3-23(22)24)29(38)34-26-7-8-27(42-18-17-41-16-13-37)35-28(26)30(39)33-19-21-9-14-40-15-10-21/h1-8,11-12,21,37H,9-10,13-20,31-32H2,(H,33,39)(H,34,38)/b12-11-
InChIKeyKXWIGERZOUMDFH-QXMHVHEDSA-N
XLogP2.14
TPSA174.29 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide (CID 143467857) is 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide is N/C=C\N(N)Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCOCC2)c2ccccc12.
What is the InChIKey of 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
The InChIKey is KXWIGERZOUMDFH-QXMHVHEDSA-N. The full InChI is InChI=1S/C30H38N6O6/c31-11-12-36(32)20-22-5-6-25(24-4-2-1-3-23(22)24)29(38)34-26-7-8-27(42-18-17-41-16-13-37)35-28(26)30(39)33-19-21-9-14-40-15-10-21/h1-8,11-12,21,37H,9-10,13-20,31-32H2,(H,33,39)(H,34,38)/b12-11-.
What are the key properties of 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide has a molecular weight of 578.67 g/mol, XLogP of 2.14, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 143467857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).