(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

C28H35N7O — CID 171624342

IUPAC(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
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)N(c3ccccn3)[C@@H]3CC(C)(C)OC[C@]43C)cc2)CC1
InChIInChI=1S/C28H35N7O/c1-27(2)17-23-28(3,19-36-27)22-18-30-26(32-25(22)35(23)24-7-5-6-12-29-24)31-20-8-10-21(11-9-20)34-15-13-33(4)14-16-34/h5-12,18,23H,13-17,19H2,1-4H3,(H,30,31,32)/t23-,28-/m1/s1
InChIKeyBOYXHHXRKIKIDD-QDPGVEIFSA-N
MW485.64 g/mol
LogP4.34
Rot. Bonds4

About (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

(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 (PubChem CID 171624342) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171624342
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name(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
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)N(c3ccccn3)[C@@H]3CC(C)(C)OC[C@]43C)cc2)CC1
InChIInChI=1S/C28H35N7O/c1-27(2)17-23-28(3,19-36-27)22-18-30-26(32-25(22)35(23)24-7-5-6-12-29-24)31-20-8-10-21(11-9-20)34-15-13-33(4)14-16-34/h5-12,18,23H,13-17,19H2,1-4H3,(H,30,31,32)/t23-,28-/m1/s1
InChIKeyBOYXHHXRKIKIDD-QDPGVEIFSA-N
XLogP4.34
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
(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
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
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-[(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
(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
(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-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-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 174336446
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN(c2ccc(Nc3ncc4c(n3)N(c3ccccn3)[C@@H]3CC(C)(C)OC[C@]43C)cc2)CC1.
What is the InChIKey of (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?
The InChIKey is BOYXHHXRKIKIDD-QDPGVEIFSA-N. The full InChI is InChI=1S/C28H35N7O/c1-27(2)17-23-28(3,19-36-27)22-18-30-26(32-25(22)35(23)24-7-5-6-12-29-24)31-20-8-10-21(11-9-20)34-15-13-33(4)14-16-34/h5-12,18,23H,13-17,19H2,1-4H3,(H,30,31,32)/t23-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 485.64 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171624342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).