2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol

C34H47N7O2 — CID 174331841

IUPAC2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol
SMILESC[C@@H]1CN(c2ccc(Nc3ncc4c(n3)N(c3cccc(C(C)(C)O)n3)[C@@H]3CC(C)(C)OC[C@]43C)cc2)C[C@@H]1CN(C)C
InChIInChI=1S/C34H47N7O2/c1-22-18-40(20-23(22)19-39(7)8)25-14-12-24(13-15-25)36-31-35-17-26-30(38-31)41(28-16-32(2,3)43-21-34(26,28)6)29-11-9-10-27(37-29)33(4,5)42/h9-15,17,22-23,28,42H,16,18-21H2,1-8H3,(H,35,36,38)/t22-,23+,28-,34-/m1/s1
InChIKeyABPNUXWXQRJTRP-JVCPVMSKSA-N
MW585.80 g/mol
LogP5.45
Rot. Bonds7

About 2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol

2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol (PubChem CID 174331841) has the molecular formula C34H47N7O2 and a molecular weight of 585.80 g/mol. Its IUPAC name is 2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol
PubChem CID174331841
Molecular FormulaC34H47N7O2
Molecular Weight585.80 g/mol
Exact Mass585.38
IUPAC Name2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol
SMILESC[C@@H]1CN(c2ccc(Nc3ncc4c(n3)N(c3cccc(C(C)(C)O)n3)[C@@H]3CC(C)(C)OC[C@]43C)cc2)C[C@@H]1CN(C)C
InChIInChI=1S/C34H47N7O2/c1-22-18-40(20-23(22)19-39(7)8)25-14-12-24(13-15-25)36-31-35-17-26-30(38-31)41(28-16-32(2,3)43-21-34(26,28)6)29-11-9-10-27(37-29)33(4,5)42/h9-15,17,22-23,28,42H,16,18-21H2,1-8H3,(H,35,36,38)/t22-,23+,28-,34-/m1/s1
InChIKeyABPNUXWXQRJTRP-JVCPVMSKSA-N
XLogP5.45
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.80
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol with MolForge

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Related Compounds

2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol
CID 174331258
2-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol
CID 171624180
(1R,9R)-8-[6-[(dimethylamino)methyl]-2-pyridinyl]-1,11,11-trimethyl-N-(4-morpholin-4-ylphenyl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 174332167
(1R,9R)-1,11,11-trimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 171624342
(4R)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 171624084
5,5-dimethyl-1-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]pyrrolidin-2-one
CID 171624168
(1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 174333047
4-[[(1R,9R)-8-(6-dimethylphosphoryl-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-1-methylpyridin-2-one
CID 171624205
(1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 174334360
(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 171624855
(1R,9R)-1,11,11-trimethyl-N-(3-methyl-4-morpholin-4-ylphenyl)-8-[6-[(2S)-pyrrolidin-2-yl]-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 171624026
(1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 171624854

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol (CID 174331841) is 2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol is C[C@@H]1CN(c2ccc(Nc3ncc4c(n3)N(c3cccc(C(C)(C)O)n3)[C@@H]3CC(C)(C)OC[C@]43C)cc2)C[C@@H]1CN(C)C.
What is the InChIKey of 2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol?
The InChIKey is ABPNUXWXQRJTRP-JVCPVMSKSA-N. The full InChI is InChI=1S/C34H47N7O2/c1-22-18-40(20-23(22)19-39(7)8)25-14-12-24(13-15-25)36-31-35-17-26-30(38-31)41(28-16-32(2,3)43-21-34(26,28)6)29-11-9-10-27(37-29)33(4,5)42/h9-15,17,22-23,28,42H,16,18-21H2,1-8H3,(H,35,36,38)/t22-,23+,28-,34-/m1/s1.
What are the key properties of 2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol?
2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 585.80 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1R,9R)-5-[4-[(3S,4S)-3-[(dimethylamino)methyl]-4-methylpyrrolidin-1-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 174331841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).