N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate

C35H43ClN6O3 — CID 143605374

About N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate

N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate (PubChem CID 143605374) has the molecular formula C35H43ClN6O3 and a molecular weight of 631.22 g/mol. Its IUPAC name is N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate
• PubChem CID: 143605374
• Molecular Formula: C35H43ClN6O3
• Molecular Weight: 631.22 g/mol
• Exact Mass: 630.31
• IUPAC Name: N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate
• SMILES: C=C(NC(C1=Cc2cccnc2Cc2ccc(Cl)cc21)c1cncn1C)OC1(C)CC1.CN1CCN(C(=O)OC2(C)CC2)CC1
• InChI: InChI=1S/C25H25ClN4O.C10H18N2O2/c1-16(31-25(2)8-9-25)29-24(23-14-27-15-30(23)3)21-11-18-5-4-10-28-22(18)12-17-6-7-19(26)13-20(17)21;1-10(3-4-10)14-9(13)12-7-5-11(2)6-8-12/h4-7,10-11,13-15,24,29H,1,8-9,12H2,2-3H3;3-8H2,1-2H3
• InChIKey: HJNDMQQJYHZYMB-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.22
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate?

The IUPAC name of N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate (CID 143605374) is N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate?

The canonical SMILES for N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate is C=C(NC(C1=Cc2cccnc2Cc2ccc(Cl)cc21)c1cncn1C)OC1(C)CC1.CN1CCN(C(=O)OC2(C)CC2)CC1.

What is the InChIKey of N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate?

The InChIKey is HJNDMQQJYHZYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O.C10H18N2O2/c1-16(31-25(2)8-9-25)29-24(23-14-27-15-30(23)3)21-11-18-5-4-10-28-22(18)12-17-6-7-19(26)13-20(17)21;1-10(3-4-10)14-9(13)12-7-5-11(2)6-8-12/h4-7,10-11,13-15,24,29H,1,8-9,12H2,2-3H3;3-8H2,1-2H3.

What are the key properties of N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate?

N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate has a molecular weight of 631.22 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 143605374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).