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

C26H32N6O3 — CID 127047708

IUPACmethyl 3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
InChIInChI=1S/C26H32N6O3/c1-31(2)26(25(34)29-18-8-6-7-17(15-18)24(33)35-3)11-13-32(14-12-26)23-21-19-9-4-5-10-20(19)30-22(21)27-16-28-23/h6-8,15-16H,4-5,9-14H2,1-3H3,(H,29,34)(H,27,28,30)
InChIKeyXJGIAMVUFKIMTL-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.16
Rot. Bonds5

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

methyl 3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 127047708) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is methyl 3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID127047708
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Namemethyl 3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
InChIInChI=1S/C26H32N6O3/c1-31(2)26(25(34)29-18-8-6-7-17(15-18)24(33)35-3)11-13-32(14-12-26)23-21-19-9-4-5-10-20(19)30-22(21)27-16-28-23/h6-8,15-16H,4-5,9-14H2,1-3H3,(H,29,34)(H,27,28,30)
InChIKeyXJGIAMVUFKIMTL-UHFFFAOYSA-N
XLogP3.16
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of 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) is methyl 3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1.
What is the InChIKey of methyl 3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is XJGIAMVUFKIMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-31(2)26(25(34)29-18-8-6-7-17(15-18)24(33)35-3)11-13-32(14-12-26)23-21-19-9-4-5-10-20(19)30-22(21)27-16-28-23/h6-8,15-16H,4-5,9-14H2,1-3H3,(H,29,34)(H,27,28,30).
What are the key properties of methyl 3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 476.58 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 127047708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).