hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

C27H35N2O4- — CID 86736096

About hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate (PubChem CID 86736096) has the molecular formula C27H35N2O4- and a molecular weight of 451.59 g/mol. Its IUPAC name is hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate.

Molecular Properties

• Compound Name: hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
• PubChem CID: 86736096
• Molecular Formula: C27H35N2O4-
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.26
• IUPAC Name: hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
• SMILES: CCCCCC(=O)[O-].CC[C@@]12C=C(C(=O)OC)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
• InChI: InChI=1S/C21H24N2O2.C6H12O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2;1-2-3-4-5-6(7)8/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3;2-5H2,1H3,(H,7,8)/p-1/t19-,21+;/m1./s1
• InChIKey: VEXFGXOEBVBIEN-DGXMUYMBSA-M
• XLogP: 4.07
• TPSA: 74.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?

The IUPAC name of hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate (CID 86736096) is hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate.

What is the SMILES notation for hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?

The canonical SMILES for hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate is CCCCCC(=O)[O-].CC[C@@]12C=C(C(=O)OC)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.

What is the InChIKey of hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?

The InChIKey is VEXFGXOEBVBIEN-DGXMUYMBSA-M. The full InChI is InChI=1S/C21H24N2O2.C6H12O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2;1-2-3-4-5-6(7)8/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3;2-5H2,1H3,(H,7,8)/p-1/t19-,21+;/m1./s1.

What are the key properties of hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?

hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate is sourced from PubChem (CID 86736096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).