4-(dimethylamino)-N-(3-pyridin-3-ylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide

C29H33N7O — CID 127047576

IUPAC4-(dimethylamino)-N-(3-pyridin-3-ylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
SMILESCN(C)C1(C(=O)Nc2cccc(-c3cccnc3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIInChI=1S/C29H33N7O/c1-35(2)29(28(37)33-22-9-5-7-20(17-22)21-8-6-14-30-18-21)12-15-36(16-13-29)27-25-23-10-3-4-11-24(23)34-26(25)31-19-32-27/h5-9,14,17-19H,3-4,10-13,15-16H2,1-2H3,(H,33,37)(H,31,32,34)
InChIKeyAGNADDDFSLVLRJ-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.44
Rot. Bonds5

About 4-(dimethylamino)-N-(3-pyridin-3-ylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide

4-(dimethylamino)-N-(3-pyridin-3-ylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide (PubChem CID 127047576) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(3-pyridin-3-ylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-(3-pyridin-3-ylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
PubChem CID127047576
Molecular FormulaC29H33N7O
Molecular Weight495.63 g/mol
Exact Mass495.27
IUPAC Name4-(dimethylamino)-N-(3-pyridin-3-ylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
SMILESCN(C)C1(C(=O)Nc2cccc(-c3cccnc3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIInChI=1S/C29H33N7O/c1-35(2)29(28(37)33-22-9-5-7-20(17-22)21-8-6-14-30-18-21)12-15-36(16-13-29)27-25-23-10-3-4-11-24(23)34-26(25)31-19-32-27/h5-9,14,17-19H,3-4,10-13,15-16H2,1-2H3,(H,33,37)(H,31,32,34)
InChIKeyAGNADDDFSLVLRJ-UHFFFAOYSA-N
XLogP4.44
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(3-pyridin-3-ylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide?
The IUPAC name of 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) is 4-(dimethylamino)-N-(3-pyridin-3-ylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-N-(3-pyridin-3-ylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-(dimethylamino)-N-(3-pyridin-3-ylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide is CN(C)C1(C(=O)Nc2cccc(-c3cccnc3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1.
What is the InChIKey of 4-(dimethylamino)-N-(3-pyridin-3-ylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide?
The InChIKey is AGNADDDFSLVLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O/c1-35(2)29(28(37)33-22-9-5-7-20(17-22)21-8-6-14-30-18-21)12-15-36(16-13-29)27-25-23-10-3-4-11-24(23)34-26(25)31-19-32-27/h5-9,14,17-19H,3-4,10-13,15-16H2,1-2H3,(H,33,37)(H,31,32,34).
What are the key properties of 4-(dimethylamino)-N-(3-pyridin-3-ylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide?
4-(dimethylamino)-N-(3-pyridin-3-ylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide has a molecular weight of 495.63 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(3-pyridin-3-ylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 127047576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).