[3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate

C28H37N7O3 — CID 127048050

IUPAC[3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
SMILESCN(C)CC1(C(=O)Nc2cccc(OC(=O)N(C)C)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIInChI=1S/C28H37N7O3/c1-33(2)17-28(26(36)31-19-8-7-9-20(16-19)38-27(37)34(3)4)12-14-35(15-13-28)25-23-21-10-5-6-11-22(21)32-24(23)29-18-30-25/h7-9,16,18H,5-6,10-15,17H2,1-4H3,(H,31,36)(H,29,30,32)
InChIKeyAYRNUIDFFNFELA-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.68
Rot. Bonds6

About [3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate

[3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate (PubChem CID 127048050) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is [3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
PubChem CID127048050
Molecular FormulaC28H37N7O3
Molecular Weight519.65 g/mol
Exact Mass519.30
IUPAC Name[3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
SMILESCN(C)CC1(C(=O)Nc2cccc(OC(=O)N(C)C)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIInChI=1S/C28H37N7O3/c1-33(2)17-28(26(36)31-19-8-7-9-20(16-19)38-27(37)34(3)4)12-14-35(15-13-28)25-23-21-10-5-6-11-22(21)32-24(23)29-18-30-25/h7-9,16,18H,5-6,10-15,17H2,1-4H3,(H,31,36)(H,29,30,32)
InChIKeyAYRNUIDFFNFELA-UHFFFAOYSA-N
XLogP3.68
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate (CID 127048050) is [3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate is CN(C)CC1(C(=O)Nc2cccc(OC(=O)N(C)C)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1.
What is the InChIKey of [3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The InChIKey is AYRNUIDFFNFELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-33(2)17-28(26(36)31-19-8-7-9-20(16-19)38-27(37)34(3)4)12-14-35(15-13-28)25-23-21-10-5-6-11-22(21)32-24(23)29-18-30-25/h7-9,16,18H,5-6,10-15,17H2,1-4H3,(H,31,36)(H,29,30,32).
What are the key properties of [3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
[3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate has a molecular weight of 519.65 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[(dimethylamino)methyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 127048050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).