[2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol

C24H32N4O3 — CID 98077062

IUPAC[2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol
SMILESCOc1ccc(CN2[C@H]3CC[C@H]2c2c(nc(C)nc2NC[C@H]2CCCO2)C3)cc1CO
InChIInChI=1S/C24H32N4O3/c1-15-26-20-11-18-6-7-21(23(20)24(27-15)25-12-19-4-3-9-31-19)28(18)13-16-5-8-22(30-2)17(10-16)14-29/h5,8,10,18-19,21,29H,3-4,6-7,9,11-14H2,1-2H3,(H,25,26,27)/t18-,19+,21-/m0/s1
InChIKeyJFZBOIGZVMQSDI-ZVDOUQERSA-N
MW424.55 g/mol
LogP3.14
Rot. Bonds7

About [2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol

[2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol (PubChem CID 98077062) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is [2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol
PubChem CID98077062
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name[2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol
SMILESCOc1ccc(CN2[C@H]3CC[C@H]2c2c(nc(C)nc2NC[C@H]2CCCO2)C3)cc1CO
InChIInChI=1S/C24H32N4O3/c1-15-26-20-11-18-6-7-21(23(20)24(27-15)25-12-19-4-3-9-31-19)28(18)13-16-5-8-22(30-2)17(10-16)14-29/h5,8,10,18-19,21,29H,3-4,6-7,9,11-14H2,1-2H3,(H,25,26,27)/t18-,19+,21-/m0/s1
InChIKeyJFZBOIGZVMQSDI-ZVDOUQERSA-N
XLogP3.14
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol with MolForge

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Related Compounds

3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one
CID 110225461
[2-methoxy-5-[(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methyl]phenyl]methanol
CID 110212933
N-[(4-methoxyphenyl)methyl]-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109365694
6-[(4-methoxyphenyl)methylamino]-2-methyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109365850
6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870038
6,7-dimethoxy-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)quinazolin-4-amine
CID 117090820
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112857228
[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371
N-[(3,4-dimethoxyphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994259
N-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 84745951
6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione
CID 3243470
4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline
CID 82858458

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol?
The IUPAC name of [2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol (CID 98077062) is [2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol.
What is the SMILES notation for [2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol?
The canonical SMILES for [2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol is COc1ccc(CN2[C@H]3CC[C@H]2c2c(nc(C)nc2NC[C@H]2CCCO2)C3)cc1CO.
What is the InChIKey of [2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol?
The InChIKey is JFZBOIGZVMQSDI-ZVDOUQERSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-15-26-20-11-18-6-7-21(23(20)24(27-15)25-12-19-4-3-9-31-19)28(18)13-16-5-8-22(30-2)17(10-16)14-29/h5,8,10,18-19,21,29H,3-4,6-7,9,11-14H2,1-2H3,(H,25,26,27)/t18-,19+,21-/m0/s1.
What are the key properties of [2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol?
[2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol has a molecular weight of 424.55 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[(1S,9S)-5-methyl-3-[[(2R)-oxolan-2-yl]methylamino]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]methyl]phenyl]methanol is sourced from PubChem (CID 98077062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).