N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C24H27ClN4O2 — CID 22178053

IUPACN-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCC#CCN(CCOC)c1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCC2
InChIInChI=1S/C24H27ClN4O2/c1-5-6-12-28(13-14-30-3)24-19-8-7-9-21(19)26-23-22(16(2)27-29(23)24)18-11-10-17(31-4)15-20(18)25/h10-11,15H,7-9,12-14H2,1-4H3
InChIKeyWXJWKTDTCODJOD-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.33
Rot. Bonds7

About N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 22178053) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID22178053
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC NameN-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCC#CCN(CCOC)c1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCC2
InChIInChI=1S/C24H27ClN4O2/c1-5-6-12-28(13-14-30-3)24-19-8-7-9-21(19)26-23-22(16(2)27-29(23)24)18-11-10-17(31-4)15-20(18)25/h10-11,15H,7-9,12-14H2,1-4H3
InChIKeyWXJWKTDTCODJOD-UHFFFAOYSA-N
XLogP4.33
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

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Related Compounds

N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 23567878
10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 70842633
N-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 22177759
N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 70842639
10-(4-methoxy-2-methylphenyl)-N-[(4-methoxyphenyl)methyl]-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 22178105
10-(4-methoxy-2-methylphenyl)-11-methyl-N,N-bis(prop-2-enyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
CID 22178056
N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
CID 22177875
N'-[10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine;dihydrochloride
CID 22178109
N-[(2E)-2-methoxyiminoethyl]-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 22177964
10-(4-methoxy-2-methylphenyl)-2-(4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene;hydrochloride
CID 22178152
N-cyclobutyl-N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
CID 22177831
10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 141108788

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 22178053) is N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CC#CCN(CCOC)c1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCC2.
What is the InChIKey of N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is WXJWKTDTCODJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-5-6-12-28(13-14-30-3)24-19-8-7-9-21(19)26-23-22(16(2)27-29(23)24)18-11-10-17(31-4)15-20(18)25/h10-11,15H,7-9,12-14H2,1-4H3.
What are the key properties of N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 438.96 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 22178053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).