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

C25H30N6O3 — CID 127046989

IUPACmethyl 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
SMILESCOC(=O)Cc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CCC5)CC2)c1
InChIInChI=1S/C25H30N6O3/c1-34-20(32)13-16-4-2-5-17(12-16)29-24(33)25(14-26)8-10-31(11-9-25)23-21-18-6-3-7-19(18)30-22(21)27-15-28-23/h2,4-5,12,15H,3,6-11,13-14,26H2,1H3,(H,29,33)(H,27,28,30)
InChIKeyDSWZDIKQFDCBGM-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.35
Rot. Bonds6

About 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

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 (PubChem CID 127046989) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID127046989
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Namemethyl 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
SMILESCOC(=O)Cc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CCC5)CC2)c1
InChIInChI=1S/C25H30N6O3/c1-34-20(32)13-16-4-2-5-17(12-16)29-24(33)25(14-26)8-10-31(11-9-25)23-21-18-6-3-7-19(18)30-22(21)27-15-28-23/h2,4-5,12,15H,3,6-11,13-14,26H2,1H3,(H,29,33)(H,27,28,30)
InChIKeyDSWZDIKQFDCBGM-UHFFFAOYSA-N
XLogP2.35
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189152
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 3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189153
methyl 4-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189158
methyl 3-[[4-[(dimethylamino)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189163
methyl 3-[[4-[(dimethylamino)methyl]-1-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189175
methyl 3-[[4-[(dimethylamino)methyl]-1-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189176
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Cc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CCC5)CC2)c1.
What is the InChIKey of 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?
The InChIKey is DSWZDIKQFDCBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-34-20(32)13-16-4-2-5-17(12-16)29-24(33)25(14-26)8-10-31(11-9-25)23-21-18-6-3-7-19(18)30-22(21)27-15-28-23/h2,4-5,12,15H,3,6-11,13-14,26H2,1H3,(H,29,33)(H,27,28,30).
What are the key properties of 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?
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 has a molecular weight of 462.55 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127046989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).