(1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde

C30H36N2O — CID 10813019

About (1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde

(1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde (PubChem CID 10813019) has the molecular formula C30H36N2O and a molecular weight of 440.63 g/mol. Its IUPAC name is (1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde.

Molecular Properties

• Compound Name: (1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde
• PubChem CID: 10813019
• Molecular Formula: C30H36N2O
• Molecular Weight: 440.63 g/mol
• Exact Mass: 440.28
• IUPAC Name: (1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde
• SMILES: CC/C=C/C(CC)[C@H]1C[C@@H]2c3c(c4ccccc4n3C)C[C@H]([C@@H]1C=O)N2Cc1ccccc1
• InChI: InChI=1S/C30H36N2O/c1-4-6-14-22(5-2)24-17-29-30-25(23-15-10-11-16-27(23)31(30)3)18-28(26(24)20-33)32(29)19-21-12-8-7-9-13-21/h6-16,20,22,24,26,28-29H,4-5,17-19H2,1-3H3/b14-6+/t22?,24-,26-,28-,29-/m1/s1
• InChIKey: PBQIKXCNGARJGX-SACKWXFFSA-N
• XLogP: 6.47
• TPSA: 25.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.63
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde?

The IUPAC name of (1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde (CID 10813019) is (1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde.

What is the SMILES notation for (1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde?

The canonical SMILES for (1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde is CC/C=C/C(CC)[C@H]1C[C@@H]2c3c(c4ccccc4n3C)C[C@H]([C@@H]1C=O)N2Cc1ccccc1.

What is the InChIKey of (1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde?

The InChIKey is PBQIKXCNGARJGX-SACKWXFFSA-N. The full InChI is InChI=1S/C30H36N2O/c1-4-6-14-22(5-2)24-17-29-30-25(23-15-10-11-16-27(23)31(30)3)18-28(26(24)20-33)32(29)19-21-12-8-7-9-13-21/h6-16,20,22,24,26,28-29H,4-5,17-19H2,1-3H3/b14-6+/t22?,24-,26-,28-,29-/m1/s1.

What are the key properties of (1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde?

(1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde has a molecular weight of 440.63 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde is sourced from PubChem (CID 10813019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).