17-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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

C26H25N5O3 — CID 664205

IUPAC17-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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
SMILESCc1nc2c(c(=O)n1CCC(C)C)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H25N5O3/c1-15(2)10-11-30-16(3)27-24-22(26(30)32)23-25(29-19-7-5-4-6-18(19)28-23)31(24)13-17-8-9-20-21(12-17)34-14-33-20/h4-9,12,15H,10-11,13-14H2,1-3H3
InChIKeyLRSCOIBMYVHRRR-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.43
Rot. Bonds5

About 17-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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 664205) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 17-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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 Name17-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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 CID664205
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name17-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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
SMILESCc1nc2c(c(=O)n1CCC(C)C)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H25N5O3/c1-15(2)10-11-30-16(3)27-24-22(26(30)32)23-25(29-19-7-5-4-6-18(19)28-23)31(24)13-17-8-9-20-21(12-17)34-14-33-20/h4-9,12,15H,10-11,13-14H2,1-3H3
InChIKeyLRSCOIBMYVHRRR-UHFFFAOYSA-N
XLogP4.43
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 17-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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

2-amino-1-(3,4-dimethoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile
CID 658197
17-(Furan-2-ylmethyl)-13-[(4-methoxyphenyl)methyl]-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 659878
2-Amino-1-(5-methoxy-2-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 118386917
2-[[7-(1,3-Benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyridine-3-carboxamide
CID 137661995
1-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 168289088
(3,4-Dimethoxy-phenyl)-[4-(5-fluoro-2-methyl-benzoimidazol-1-yl)-piperidin-1-yl]-methanone
CID 644855
2-Methyl-imidazo[1,2-a]pyridine-3-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
CID 645620
2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 659072
2-amino-1-(1,3-benzodioxol-5-yl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 659088
2-amino-1-(1,3-benzodioxol-5-yl)-N-[2-(4-morpholinyl)ethyl]-3-pyrrolo[3,2-b]quinoxalinecarboxamide
CID 659126
2-methoxyethyl 2-amino-1-(4-methoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 660363
methyl 2-amino-1-(4-methoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 660588

Frequently Asked Questions

What is the IUPAC name of 17-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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 664205) is 17-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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 Cc1nc2c(c(=O)n1CCC(C)C)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2.
What is the InChIKey of 17-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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 LRSCOIBMYVHRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-15(2)10-11-30-16(3)27-24-22(26(30)32)23-25(29-19-7-5-4-6-18(19)28-23)31(24)13-17-8-9-20-21(12-17)34-14-33-20/h4-9,12,15H,10-11,13-14H2,1-3H3.
What are the key properties of 17-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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 455.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(3-methylbutyl)-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 664205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).