N-[10-(6-naphthalen-2-yl-2-pyridinyl)-4-[(Z)-prop-1-enyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-3-yl]methanimine

C38H26N4 — CID 163530414

About N-[10-(6-naphthalen-2-yl-2-pyridinyl)-4-[(Z)-prop-1-enyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-3-yl]methanimine

N-[10-(6-naphthalen-2-yl-2-pyridinyl)-4-[(Z)-prop-1-enyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-3-yl]methanimine (PubChem CID 163530414) has the molecular formula C38H26N4 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[10-(6-naphthalen-2-yl-2-pyridinyl)-4-[(Z)-prop-1-enyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-3-yl]methanimine.

Molecular Properties

• Compound Name: N-[10-(6-naphthalen-2-yl-2-pyridinyl)-4-[(Z)-prop-1-enyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-3-yl]methanimine
• PubChem CID: 163530414
• Molecular Formula: C38H26N4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-[10-(6-naphthalen-2-yl-2-pyridinyl)-4-[(Z)-prop-1-enyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-3-yl]methanimine
• SMILES: C=Nc1c(/C=C\C)ccc2c3cc(-c4cccc(-c5ccc6ccccc6c5)n4)ccc3n3c4ccccc4nc3c12
• InChI: InChI=1S/C38H26N4/c1-3-9-25-18-20-29-30-23-28(32-14-8-13-31(40-32)27-17-16-24-10-4-5-11-26(24)22-27)19-21-34(30)42-35-15-7-6-12-33(35)41-38(42)36(29)37(25)39-2/h3-23H,2H2,1H3/b9-3-
• InChIKey: DSMXFQAEJYEVBC-OQFOIZHKSA-N
• XLogP: 10.04
• TPSA: 42.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[10-(6-naphthalen-2-yl-2-pyridinyl)-4-[(Z)-prop-1-enyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-3-yl]methanimine?

The IUPAC name of N-[10-(6-naphthalen-2-yl-2-pyridinyl)-4-[(Z)-prop-1-enyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-3-yl]methanimine (CID 163530414) is N-[10-(6-naphthalen-2-yl-2-pyridinyl)-4-[(Z)-prop-1-enyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-3-yl]methanimine.

What is the SMILES notation for N-[10-(6-naphthalen-2-yl-2-pyridinyl)-4-[(Z)-prop-1-enyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-3-yl]methanimine?

The canonical SMILES for N-[10-(6-naphthalen-2-yl-2-pyridinyl)-4-[(Z)-prop-1-enyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-3-yl]methanimine is C=Nc1c(/C=C\C)ccc2c3cc(-c4cccc(-c5ccc6ccccc6c5)n4)ccc3n3c4ccccc4nc3c12.

What is the InChIKey of N-[10-(6-naphthalen-2-yl-2-pyridinyl)-4-[(Z)-prop-1-enyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-3-yl]methanimine?

The InChIKey is DSMXFQAEJYEVBC-OQFOIZHKSA-N. The full InChI is InChI=1S/C38H26N4/c1-3-9-25-18-20-29-30-23-28(32-14-8-13-31(40-32)27-17-16-24-10-4-5-11-26(24)22-27)19-21-34(30)42-35-15-7-6-12-33(35)41-38(42)36(29)37(25)39-2/h3-23H,2H2,1H3/b9-3-.

What are the key properties of N-[10-(6-naphthalen-2-yl-2-pyridinyl)-4-[(Z)-prop-1-enyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-3-yl]methanimine?

N-[10-(6-naphthalen-2-yl-2-pyridinyl)-4-[(Z)-prop-1-enyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-3-yl]methanimine has a molecular weight of 538.65 g/mol, XLogP of 10.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10-(6-naphthalen-2-yl-2-pyridinyl)-4-[(Z)-prop-1-enyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-3-yl]methanimine is sourced from PubChem (CID 163530414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).