6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one

C31H42F3N5O6 — CID 155497189

IUPAC6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
SMILESCCC(=O)N1CCC(=O)NCC2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2CN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C31H42F3N5O6/c1-5-26(41)37-12-9-25(40)35-17-20-7-6-11-39(18-20)30-21(19-38(14-13-37)27(42)8-10-31(32,33)34)15-22-23(36-30)16-24(43-2)29(45-4)28(22)44-3/h15-16,20H,5-14,17-19H2,1-4H3,(H,35,40)
InChIKeyRDCJVCNMKXGZET-UHFFFAOYSA-N
MW637.70 g/mol
LogP3.91
Rot. Bonds6

About 6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one

6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one (PubChem CID 155497189) has the molecular formula C31H42F3N5O6 and a molecular weight of 637.70 g/mol. Its IUPAC name is 6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one.

Molecular Properties

Compound Name6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
PubChem CID155497189
Molecular FormulaC31H42F3N5O6
Molecular Weight637.70 g/mol
Exact Mass637.31
IUPAC Name6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
SMILESCCC(=O)N1CCC(=O)NCC2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2CN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C31H42F3N5O6/c1-5-26(41)37-12-9-25(40)35-17-20-7-6-11-39(18-20)30-21(19-38(14-13-37)27(42)8-10-31(32,33)34)15-22-23(36-30)16-24(43-2)29(45-4)28(22)44-3/h15-16,20H,5-14,17-19H2,1-4H3,(H,35,40)
InChIKeyRDCJVCNMKXGZET-UHFFFAOYSA-N
XLogP3.91
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.70
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

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CID 14069011
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-butylpiperidine-4-carboxamide
CID 20298104
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
CID 20298122
4-(4-amino-6,7-dimethoxyquinolin-2-yl)-N-propylpiperazine-1-carboxamide
CID 14069007
4-(4-amino-6,7-dimethoxyquinolin-2-yl)-N-prop-2-enylpiperazine-1-carboxamide
CID 14069009
3-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-N-butylpropanamide
CID 44264107
2-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-N-propylacetamide
CID 44264317
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-cyclopentylpiperidine-4-carboxamide
CID 44264344
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-benzylpiperidine-4-carboxamide
CID 44264363
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(cyclopropylmethyl)piperidine-4-carboxamide
CID 44264393
1-[4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]ethanone
CID 1504973
4-Amino-6,7-dimethoxy-2-[(3S)-3-(t-butylcarbamoyl)-1-piperazinyl]quinazoline
CID 10739024

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The IUPAC name of 6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one (CID 155497189) is 6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one.
What is the SMILES notation for 6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The canonical SMILES for 6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one is CCC(=O)N1CCC(=O)NCC2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2CN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The InChIKey is RDCJVCNMKXGZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3N5O6/c1-5-26(41)37-12-9-25(40)35-17-20-7-6-11-39(18-20)30-21(19-38(14-13-37)27(42)8-10-31(32,33)34)15-22-23(36-30)16-24(43-2)29(45-4)28(22)44-3/h15-16,20H,5-14,17-19H2,1-4H3,(H,35,40).
What are the key properties of 6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one has a molecular weight of 637.70 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trimethoxy-16-propanoyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one is sourced from PubChem (CID 155497189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).