13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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

C23H27N5O2 — CID 2020418

IUPAC13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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
SMILESCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2C[C@H]1CCCO1
InChIInChI=1S/C23H27N5O2/c1-2-3-4-7-12-27-15-24-21-19(23(27)29)20-22(28(21)14-16-9-8-13-30-16)26-18-11-6-5-10-17(18)25-20/h5-6,10-11,15-16H,2-4,7-9,12-14H2,1H3/t16-/m1/s1
InChIKeyFRZMKAMCBIGNLE-MRXNPFEDSA-N
MW405.50 g/mol
LogP4.05
Rot. Bonds7

About 13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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

13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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 2020418) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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 Name13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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 CID2020418
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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
SMILESCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2C[C@H]1CCCO1
InChIInChI=1S/C23H27N5O2/c1-2-3-4-7-12-27-15-24-21-19(23(27)29)20-22(28(21)14-16-9-8-13-30-16)26-18-11-6-5-10-17(18)25-20/h5-6,10-11,15-16H,2-4,7-9,12-14H2,1H3/t16-/m1/s1
InChIKeyFRZMKAMCBIGNLE-MRXNPFEDSA-N
XLogP4.05
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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 with MolForge

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Related Compounds

17-cyclopentyl-13-(oxolan-2-ylmethyl)-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 2991580
17-[(4-fluorophenyl)methyl]-13-hexyl-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 2029111
13-(3-ethoxypropyl)-14-methyl-17-[[(2R)-oxolan-2-yl]methyl]-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 2018529
17-[(2R)-butan-2-yl]-13-hexyl-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 2028321
13-[(2R)-butan-2-yl]-14-methyl-17-[[(2R)-oxolan-2-yl]methyl]-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 2011641
17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-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 3737187
13-heptyl-17-(3-methylphenyl)-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 2008339
17-(1,3-benzodioxol-5-yl)-13-(oxolan-2-ylmethyl)-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 3461649
17-(4-butylphenyl)-14-ethyl-13-(oxolan-2-ylmethyl)-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 22695799
13-(3-ethoxypropyl)-17-(3-methoxypropyl)-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 2029265
oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3727119
13-hexyl-17-(4-phenylmethoxyphenyl)-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 2022114

Frequently Asked Questions

What is the IUPAC name of 13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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 13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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 2020418) is 13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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 13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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 13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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 CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2C[C@H]1CCCO1.
What is the InChIKey of 13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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 FRZMKAMCBIGNLE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-2-3-4-7-12-27-15-24-21-19(23(27)29)20-22(28(21)14-16-9-8-13-30-16)26-18-11-6-5-10-17(18)25-20/h5-6,10-11,15-16H,2-4,7-9,12-14H2,1H3/t16-/m1/s1.
What are the key properties of 13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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?
13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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 405.50 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-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 2020418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).