17-[2-(cyclohexen-1-yl)ethyl]-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

About 17-[2-(cyclohexen-1-yl)ethyl]-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-[2-(cyclohexen-1-yl)ethyl]-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 3784999) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 17-[2-(cyclohexen-1-yl)ethyl]-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name	17-[2-(cyclohexen-1-yl)ethyl]-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID	3784999
Molecular Formula	C27H33N5O2
Molecular Weight	459.59 g/mol
Exact Mass	459.26
IUPAC Name	17-[2-(cyclohexen-1-yl)ethyl]-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILES	CCOCCCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1
InChI	InChI=1S/C27H33N5O2/c1-3-22-30-25-23(27(33)31(22)16-10-18-34-4-2)24-26(29-21-14-9-8-13-20(21)28-24)32(25)17-15-19-11-6-5-7-12-19/h8-9,11,13-14H,3-7,10,12,15-18H2,1-2H3
InChIKey	QAJYSRVFDNYFLS-UHFFFAOYSA-N
XLogP	5.17
TPSA	74.83 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 17-[2-(cyclohexen-1-yl)ethyl]-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The IUPAC name of 17-[2-(cyclohexen-1-yl)ethyl]-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 3784999) is 17-[2-(cyclohexen-1-yl)ethyl]-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

What is the SMILES notation for 17-[2-(cyclohexen-1-yl)ethyl]-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The canonical SMILES for 17-[2-(cyclohexen-1-yl)ethyl]-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is CCOCCCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1.

What is the InChIKey of 17-[2-(cyclohexen-1-yl)ethyl]-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The InChIKey is QAJYSRVFDNYFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-3-22-30-25-23(27(33)31(22)16-10-18-34-4-2)24-26(29-21-14-9-8-13-20(21)28-24)32(25)17-15-19-11-6-5-7-12-19/h8-9,11,13-14H,3-7,10,12,15-18H2,1-2H3.

What are the key properties of 17-[2-(cyclohexen-1-yl)ethyl]-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

17-[2-(cyclohexen-1-yl)ethyl]-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 459.59 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[2-(cyclohexen-1-yl)ethyl]-13-(3-ethoxypropyl)-14-ethyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 3784999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).