N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide

C27H37N5O4 — CID 145488691

IUPACN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
SMILESCCCCCN(CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1)C(=O)NC1C=C2OCCOC2=CC1
InChIInChI=1S/C27H37N5O4/c1-2-3-6-13-32(27(34)30-20-10-12-24-25(16-20)36-15-14-35-24)18-19-9-11-23(29-17-19)26(33)31-22-8-5-4-7-21(22)28/h4-5,7,9,11-12,16,19-20,22H,2-3,6,8,10,13-15,17-18,28H2,1H3,(H,30,34)(H,31,33)
InChIKeyDETAZDQGSIYJNW-UHFFFAOYSA-N
MW495.62 g/mol
LogP2.69
Rot. Bonds9

About N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide

N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide (PubChem CID 145488691) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
PubChem CID145488691
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC NameN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
SMILESCCCCCN(CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1)C(=O)NC1C=C2OCCOC2=CC1
InChIInChI=1S/C27H37N5O4/c1-2-3-6-13-32(27(34)30-20-10-12-24-25(16-20)36-15-14-35-24)18-19-9-11-23(29-17-19)26(33)31-22-8-5-4-7-21(22)28/h4-5,7,9,11-12,16,19-20,22H,2-3,6,8,10,13-15,17-18,28H2,1H3,(H,30,34)(H,31,33)
InChIKeyDETAZDQGSIYJNW-UHFFFAOYSA-N
XLogP2.69
TPSA118.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?
The IUPAC name of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide (CID 145488691) is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide.
What is the SMILES notation for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?
The canonical SMILES for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide is CCCCCN(CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1)C(=O)NC1C=C2OCCOC2=CC1.
What is the InChIKey of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?
The InChIKey is DETAZDQGSIYJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-2-3-6-13-32(27(34)30-20-10-12-24-25(16-20)36-15-14-35-24)18-19-9-11-23(29-17-19)26(33)31-22-8-5-4-7-21(22)28/h4-5,7,9,11-12,16,19-20,22H,2-3,6,8,10,13-15,17-18,28H2,1H3,(H,30,34)(H,31,33).
What are the key properties of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?
N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[pentyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide is sourced from PubChem (CID 145488691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).