methyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate

C30H34F3N5O3 — CID 130411934

IUPACmethyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESC=C(/C=C\C=C(/C)C(=O)C(F)(F)F)Cc1nc(NCCCN2CCCCC2)c2c(n1)[nH]c1cc(C(=O)OC)ccc12
InChIInChI=1S/C30H34F3N5O3/c1-19(9-7-10-20(2)26(39)30(31,32)33)17-24-36-27(34-13-8-16-38-14-5-4-6-15-38)25-22-12-11-21(29(40)41-3)18-23(22)35-28(25)37-24/h7,9-12,18H,1,4-6,8,13-17H2,2-3H3,(H2,34,35,36,37)/b9-7-,20-10+
InChIKeyIXMSHGDRXVRLEF-CYSYATMXSA-N
MW569.63 g/mol
LogP5.92
Rot. Bonds11

About methyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 130411934) has the molecular formula C30H34F3N5O3 and a molecular weight of 569.63 g/mol. Its IUPAC name is methyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID130411934
Molecular FormulaC30H34F3N5O3
Molecular Weight569.63 g/mol
Exact Mass569.26
IUPAC Namemethyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESC=C(/C=C\C=C(/C)C(=O)C(F)(F)F)Cc1nc(NCCCN2CCCCC2)c2c(n1)[nH]c1cc(C(=O)OC)ccc12
InChIInChI=1S/C30H34F3N5O3/c1-19(9-7-10-20(2)26(39)30(31,32)33)17-24-36-27(34-13-8-16-38-14-5-4-6-15-38)25-22-12-11-21(29(40)41-3)18-23(22)35-28(25)37-24/h7,9-12,18H,1,4-6,8,13-17H2,2-3H3,(H2,34,35,36,37)/b9-7-,20-10+
InChIKeyIXMSHGDRXVRLEF-CYSYATMXSA-N
XLogP5.92
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 130411934) is methyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate is C=C(/C=C\C=C(/C)C(=O)C(F)(F)F)Cc1nc(NCCCN2CCCCC2)c2c(n1)[nH]c1cc(C(=O)OC)ccc12.
What is the InChIKey of methyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is IXMSHGDRXVRLEF-CYSYATMXSA-N. The full InChI is InChI=1S/C30H34F3N5O3/c1-19(9-7-10-20(2)26(39)30(31,32)33)17-24-36-27(34-13-8-16-38-14-5-4-6-15-38)25-22-12-11-21(29(40)41-3)18-23(22)35-28(25)37-24/h7,9-12,18H,1,4-6,8,13-17H2,2-3H3,(H2,34,35,36,37)/b9-7-,20-10+.
What are the key properties of methyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 569.63 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 130411934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).