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

C27H35N7O3 — CID 127047267

IUPAC[3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
InChIInChI=1S/C27H35N7O3/c1-32(2)26(36)37-19-9-7-8-18(16-19)30-25(35)27(33(3)4)12-14-34(15-13-27)24-22-20-10-5-6-11-21(20)31-23(22)28-17-29-24/h7-9,16-17H,5-6,10-15H2,1-4H3,(H,30,35)(H,28,29,31)
InChIKeyIIALFTYNTCYIML-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.44
Rot. Bonds5

About [3-[[4-(dimethylamino)-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)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate (PubChem CID 127047267) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is [3-[[4-(dimethylamino)-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)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
PubChem CID127047267
Molecular FormulaC27H35N7O3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC Name[3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
InChIInChI=1S/C27H35N7O3/c1-32(2)26(36)37-19-9-7-8-18(16-19)30-25(35)27(33(3)4)12-14-34(15-13-27)24-22-20-10-5-6-11-21(20)31-23(22)28-17-29-24/h7-9,16-17H,5-6,10-15H2,1-4H3,(H,30,35)(H,28,29,31)
InChIKeyIIALFTYNTCYIML-UHFFFAOYSA-N
XLogP3.44
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-(dimethylamino)-N-(3-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
CID 127047270
4-(dimethylamino)-N-[3-(1H-pyrazol-5-yl)phenyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
CID 127045879
4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid
CID 118425805
4-(dimethylamino)-N-(2-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
CID 127047397
[3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 118091269
1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid
CID 118425876
4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-phenylpiperidine-4-carboxamide
CID 123468186
[3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 118721534
[3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 162362037
propan-2-yl 3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189160
N-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162361954
N-(3-chlorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362059

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(dimethylamino)-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)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate (CID 127047267) is [3-[[4-(dimethylamino)-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)-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)-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)C(=O)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1.
What is the InChIKey of [3-[[4-(dimethylamino)-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 IIALFTYNTCYIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-32(2)26(36)37-19-9-7-8-18(16-19)30-25(35)27(33(3)4)12-14-34(15-13-27)24-22-20-10-5-6-11-21(20)31-23(22)28-17-29-24/h7-9,16-17H,5-6,10-15H2,1-4H3,(H,30,35)(H,28,29,31).
What are the key properties of [3-[[4-(dimethylamino)-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)-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 505.62 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(dimethylamino)-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 127047267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).