N-[(3Z)-4-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-5-methylhexa-1,3,5-trien-2-yl]-3-methylcyclohexane-1-carboxamide

C25H39N3O2 — CID 143662423

IUPACN-[(3Z)-4-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-5-methylhexa-1,3,5-trien-2-yl]-3-methylcyclohexane-1-carboxamide
SMILESC=C(/C=C(\C(=C)C)C1CC2CNC(C)CC2N(C)C1=O)NC(=O)C1CCCC(C)C1
InChIInChI=1S/C25H39N3O2/c1-15(2)21(11-18(5)27-24(29)19-9-7-8-16(3)10-19)22-13-20-14-26-17(4)12-23(20)28(6)25(22)30/h11,16-17,19-20,22-23,26H,1,5,7-10,12-14H2,2-4,6H3,(H,27,29)/b21-11+
InChIKeyPTJGXTXLIDPVKW-SRZZPIQSSA-N
MW413.61 g/mol
LogP3.79
Rot. Bonds5

About N-[(3Z)-4-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-5-methylhexa-1,3,5-trien-2-yl]-3-methylcyclohexane-1-carboxamide

N-[(3Z)-4-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-5-methylhexa-1,3,5-trien-2-yl]-3-methylcyclohexane-1-carboxamide (PubChem CID 143662423) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is N-[(3Z)-4-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-5-methylhexa-1,3,5-trien-2-yl]-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-4-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-5-methylhexa-1,3,5-trien-2-yl]-3-methylcyclohexane-1-carboxamide
PubChem CID143662423
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC NameN-[(3Z)-4-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-5-methylhexa-1,3,5-trien-2-yl]-3-methylcyclohexane-1-carboxamide
SMILESC=C(/C=C(\C(=C)C)C1CC2CNC(C)CC2N(C)C1=O)NC(=O)C1CCCC(C)C1
InChIInChI=1S/C25H39N3O2/c1-15(2)21(11-18(5)27-24(29)19-9-7-8-16(3)10-19)22-13-20-14-26-17(4)12-23(20)28(6)25(22)30/h11,16-17,19-20,22-23,26H,1,5,7-10,12-14H2,2-4,6H3,(H,27,29)/b21-11+
InChIKeyPTJGXTXLIDPVKW-SRZZPIQSSA-N
XLogP3.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-4-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-5-methylhexa-1,3,5-trien-2-yl]-3-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(3Z)-4-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-5-methylhexa-1,3,5-trien-2-yl]-3-methylcyclohexane-1-carboxamide (CID 143662423) is N-[(3Z)-4-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-5-methylhexa-1,3,5-trien-2-yl]-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3Z)-4-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-5-methylhexa-1,3,5-trien-2-yl]-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(3Z)-4-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-5-methylhexa-1,3,5-trien-2-yl]-3-methylcyclohexane-1-carboxamide is C=C(/C=C(\C(=C)C)C1CC2CNC(C)CC2N(C)C1=O)NC(=O)C1CCCC(C)C1.
What is the InChIKey of N-[(3Z)-4-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-5-methylhexa-1,3,5-trien-2-yl]-3-methylcyclohexane-1-carboxamide?
The InChIKey is PTJGXTXLIDPVKW-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-15(2)21(11-18(5)27-24(29)19-9-7-8-16(3)10-19)22-13-20-14-26-17(4)12-23(20)28(6)25(22)30/h11,16-17,19-20,22-23,26H,1,5,7-10,12-14H2,2-4,6H3,(H,27,29)/b21-11+.
What are the key properties of N-[(3Z)-4-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-5-methylhexa-1,3,5-trien-2-yl]-3-methylcyclohexane-1-carboxamide?
N-[(3Z)-4-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-5-methylhexa-1,3,5-trien-2-yl]-3-methylcyclohexane-1-carboxamide has a molecular weight of 413.61 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-4-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-5-methylhexa-1,3,5-trien-2-yl]-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 143662423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).