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

C27H34N6O3 — CID 127047709

IUPACmethyl 2-[3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
InChIInChI=1S/C27H34N6O3/c1-32(2)27(26(35)30-19-8-6-7-18(15-19)16-22(34)36-3)11-13-33(14-12-27)25-23-20-9-4-5-10-21(20)31-24(23)28-17-29-25/h6-8,15,17H,4-5,9-14,16H2,1-3H3,(H,30,35)(H,28,29,31)
InChIKeyXGIDKOVZVAXJDJ-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.09
Rot. Bonds6

About 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

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 (PubChem CID 127047709) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate
PubChem CID127047709
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Namemethyl 2-[3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
InChIInChI=1S/C27H34N6O3/c1-32(2)27(26(35)30-19-8-6-7-18(15-19)16-22(34)36-3)11-13-33(14-12-27)25-23-20-9-4-5-10-21(20)31-24(23)28-17-29-25/h6-8,15,17H,4-5,9-14,16H2,1-3H3,(H,30,35)(H,28,29,31)
InChIKeyXGIDKOVZVAXJDJ-UHFFFAOYSA-N
XLogP3.09
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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
4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
CID 127047575
methyl (1S,3R)-2-[4,6-bis(3-aminopropyl)-1,3,5-triazin-2-yl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 46907447
methyl 3-[[4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189154
methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189155
methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189167
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
4-(dimethylamino)-N-(3-pyridin-3-ylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
CID 127047576

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Cc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1.
What is the InChIKey of 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?
The InChIKey is XGIDKOVZVAXJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-32(2)27(26(35)30-19-8-6-7-18(15-19)16-22(34)36-3)11-13-33(14-12-27)25-23-20-9-4-5-10-21(20)31-24(23)28-17-29-25/h6-8,15,17H,4-5,9-14,16H2,1-3H3,(H,30,35)(H,28,29,31).
What are the key properties of 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?
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 has a molecular weight of 490.61 g/mol, XLogP of 3.09, 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-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 127047709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).