methyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate

C55H61FN10O4 — CID 145041711

IUPACmethyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cc(F)cc(C4CCCCN4CCCN(C)c4nc(Cc5ccccc5)nc5[nH]c6cc(C(=O)OC)ccc6c45)c3)nc(NCCCN3CCCCC3)c12
InChIInChI=1S/C55H61FN10O4/c1-64(53-49-42-20-18-38(55(68)70-3)34-44(42)59-52(49)62-47(63-53)30-35-14-6-4-7-15-35)22-13-27-66-26-11-8-16-45(66)39-28-36(29-40(56)32-39)31-46-60-50(57-21-12-25-65-23-9-5-10-24-65)48-41-19-17-37(54(67)69-2)33-43(41)58-51(48)61-46/h4,6-7,14-15,17-20,28-29,32-34,45H,5,8-13,16,21-27,30-31H2,1-3H3,(H,59,62,63)(H2,57,58,60,61)
InChIKeyMICOIYHFUSFGIE-UHFFFAOYSA-N
MW945.16 g/mol
LogP9.77
Rot. Bonds17

About methyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 145041711) has the molecular formula C55H61FN10O4 and a molecular weight of 945.16 g/mol. Its IUPAC name is methyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID145041711
Molecular FormulaC55H61FN10O4
Molecular Weight945.16 g/mol
Exact Mass944.49
IUPAC Namemethyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cc(F)cc(C4CCCCN4CCCN(C)c4nc(Cc5ccccc5)nc5[nH]c6cc(C(=O)OC)ccc6c45)c3)nc(NCCCN3CCCCC3)c12
InChIInChI=1S/C55H61FN10O4/c1-64(53-49-42-20-18-38(55(68)70-3)34-44(42)59-52(49)62-47(63-53)30-35-14-6-4-7-15-35)22-13-27-66-26-11-8-16-45(66)39-28-36(29-40(56)32-39)31-46-60-50(57-21-12-25-65-23-9-5-10-24-65)48-41-19-17-37(54(67)69-2)33-43(41)58-51(48)61-46/h4,6-7,14-15,17-20,28-29,32-34,45H,5,8-13,16,21-27,30-31H2,1-3H3,(H,59,62,63)(H2,57,58,60,61)
InChIKeyMICOIYHFUSFGIE-UHFFFAOYSA-N
XLogP9.77
TPSA157.49 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.16
LogP ≤ 59.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-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

Related Compounds

methyl 4-{[3-(piperidin-1-yl)propyl]amino}-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714933
methyl 2-methyl-4-piperidin-1-yl-9H-pyrimido[4,5-b]indole-6-carboxylate
CID 69850670
4-[2,6-Bis-((R)-3-methyl-morpholin-4-yl)-9H-purin-8-yl]-1H-indole-6-carboxylic acid methyl ester
CID 71523321
methyl 2-amino-4-piperidin-1-yl-9H-pyrimido[4,5-b]indole-6-carboxylate
CID 127024686
methyl 2-benzyl-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]benzoate
CID 168271116
methyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate
CID 58790813
methyl 4-[6-amino-4-(2-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate
CID 58790833
methyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714970
methyl 4-((3-(piperidin-1-yl)propyl)amino)-2-(3-(2,2,2-trifluoroacetyl)benzyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714973
methyl 4-((3-(piperidin-1-yl)propyl)amino)-2-(3-(2,2,2-trifluoro-1-hydroxyethyl)benzyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714974
methyl 3-amino-4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-fluoro-2-oxo-1H-quinolin-6-yl]benzoate
CID 89453874
[4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate
CID 89549878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 145041711) is methyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cc(F)cc(C4CCCCN4CCCN(C)c4nc(Cc5ccccc5)nc5[nH]c6cc(C(=O)OC)ccc6c45)c3)nc(NCCCN3CCCCC3)c12.
What is the InChIKey of methyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is MICOIYHFUSFGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61FN10O4/c1-64(53-49-42-20-18-38(55(68)70-3)34-44(42)59-52(49)62-47(63-53)30-35-14-6-4-7-15-35)22-13-27-66-26-11-8-16-45(66)39-28-36(29-40(56)32-39)31-46-60-50(57-21-12-25-65-23-9-5-10-24-65)48-41-19-17-37(54(67)69-2)33-43(41)58-51(48)61-46/h4,6-7,14-15,17-20,28-29,32-34,45H,5,8-13,16,21-27,30-31H2,1-3H3,(H,59,62,63)(H2,57,58,60,61).
What are the key properties of methyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 945.16 g/mol, XLogP of 9.77, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[1-[3-[(2-benzyl-7-methoxycarbonyl-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]propyl]piperidin-2-yl]-5-fluorophenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 145041711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).