methyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate

C26H32N6O3 — CID 127046988

IUPACmethyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCC5)CC2)c1
InChIInChI=1S/C26H32N6O3/c1-31(2)26(25(34)29-18-7-4-6-17(14-18)15-21(33)35-3)10-12-32(13-11-26)24-22-19-8-5-9-20(19)30-23(22)27-16-28-24/h4,6-7,14,16H,5,8-13,15H2,1-3H3,(H,29,34)(H,27,28,30)
InChIKeyAJUWMHFAMFBWMN-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.70
Rot. Bonds6

About methyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate

methyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate (PubChem CID 127046988) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is methyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate
PubChem CID127046988
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Namemethyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCC5)CC2)c1
InChIInChI=1S/C26H32N6O3/c1-31(2)26(25(34)29-18-7-4-6-17(14-18)15-21(33)35-3)10-12-32(13-11-26)24-22-19-8-5-9-20(19)30-23(22)27-16-28-24/h4,6-7,14,16H,5,8-13,15H2,1-3H3,(H,29,34)(H,27,28,30)
InChIKeyAJUWMHFAMFBWMN-UHFFFAOYSA-N
XLogP2.70
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate
CID 122189157
methyl 2-[3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate
CID 127046847
Methyl 2-[3-[[4-(aminomethyl)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate
CID 127046989
Methyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate
CID 127046990
Methyl 2-[3-[[4-(aminomethyl)-1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate
CID 127046991
methyl 2-[3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate
CID 127047709
4-(dimethylamino)-N-(3-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
CID 127046677
methyl 3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 127047708
N-[3-(methylcarbamoyl)phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162361952
N-[3-(dimethylcarbamoyl)phenyl]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362028
methyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate
CID 171342101
methyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate
CID 10239643

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate (CID 127046988) is methyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate is COC(=O)Cc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCC5)CC2)c1.
What is the InChIKey of methyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate?
The InChIKey is AJUWMHFAMFBWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-31(2)26(25(34)29-18-7-4-6-17(14-18)15-21(33)35-3)10-12-32(13-11-26)24-22-19-8-5-9-20(19)30-23(22)27-16-28-24/h4,6-7,14,16H,5,8-13,15H2,1-3H3,(H,29,34)(H,27,28,30).
What are the key properties of methyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate?
methyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate has a molecular weight of 476.58 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[4-(dimethylamino)-1-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)piperidine-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 127046988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).