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

C23H27N5O3 — CID 2018529

IUPAC13-(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
SMILESCCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2C[C@H]1CCCO1
InChIInChI=1S/C23H27N5O3/c1-3-30-12-7-11-27-15(2)24-21-19(23(27)29)20-22(28(21)14-16-8-6-13-31-16)26-18-10-5-4-9-17(18)25-20/h4-5,9-10,16H,3,6-8,11-14H2,1-2H3/t16-/m1/s1
InChIKeyVLJZUPQTEHUXJW-MRXNPFEDSA-N
MW421.50 g/mol
LogP3.21
Rot. Bonds7

About 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

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 (PubChem CID 2018529) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-(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
PubChem CID2018529
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name13-(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
SMILESCCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2C[C@H]1CCCO1
InChIInChI=1S/C23H27N5O3/c1-3-30-12-7-11-27-15(2)24-21-19(23(27)29)20-22(28(21)14-16-8-6-13-31-16)26-18-10-5-4-9-17(18)25-20/h4-5,9-10,16H,3,6-8,11-14H2,1-2H3/t16-/m1/s1
InChIKeyVLJZUPQTEHUXJW-MRXNPFEDSA-N
XLogP3.21
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(1,3-benzodioxol-5-ylmethyl)-14-methyl-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 661838
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
17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-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 41079946
17-(2,4-dimethoxyphenyl)-13-(3-ethoxypropyl)-14-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 2007318
17-(4-chloro-3-nitrophenyl)-14-methyl-13-[[(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 40589210
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
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
13-hexyl-14-methyl-17-(thiophen-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 2017369
17-(3-acetylphenyl)-14-ethyl-13-[[(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 40589226
17-(3-chloro-4-methylphenyl)-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 3412042

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2C[C@H]1CCCO1.
What is the InChIKey of 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?
The InChIKey is VLJZUPQTEHUXJW-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-3-30-12-7-11-27-15(2)24-21-19(23(27)29)20-22(28(21)14-16-8-6-13-31-16)26-18-10-5-4-9-17(18)25-20/h4-5,9-10,16H,3,6-8,11-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 421.50 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2018529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).