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

C27H31N7O2 — CID 127045880

IUPAC4-(dimethylamino)-N-[3-(1,3-oxazol-5-yl)phenyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
SMILESCN(C)C1(C(=O)Nc2cccc(-c3cnco3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIInChI=1S/C27H31N7O2/c1-33(2)27(26(35)31-19-7-5-6-18(14-19)22-15-28-17-36-22)10-12-34(13-11-27)25-23-20-8-3-4-9-21(20)32-24(23)29-16-30-25/h5-7,14-17H,3-4,8-13H2,1-2H3,(H,31,35)(H,29,30,32)
InChIKeyUJCLBWBWMXJXCM-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.03
Rot. Bonds5

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

4-(dimethylamino)-N-[3-(1,3-oxazol-5-yl)phenyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide (PubChem CID 127045880) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[3-(1,3-oxazol-5-yl)phenyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[3-(1,3-oxazol-5-yl)phenyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
PubChem CID127045880
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name4-(dimethylamino)-N-[3-(1,3-oxazol-5-yl)phenyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
SMILESCN(C)C1(C(=O)Nc2cccc(-c3cnco3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIInChI=1S/C27H31N7O2/c1-33(2)27(26(35)31-19-7-5-6-18(14-19)22-15-28-17-36-22)10-12-34(13-11-27)25-23-20-8-3-4-9-21(20)32-24(23)29-16-30-25/h5-7,14-17H,3-4,8-13H2,1-2H3,(H,31,35)(H,29,30,32)
InChIKeyUJCLBWBWMXJXCM-UHFFFAOYSA-N
XLogP4.03
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[3-(1,3-oxazol-5-yl)phenyl]-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-(1,3-oxazol-5-yl)phenyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide (CID 127045880) is 4-(dimethylamino)-N-[3-(1,3-oxazol-5-yl)phenyl]-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-(1,3-oxazol-5-yl)phenyl]-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-(1,3-oxazol-5-yl)phenyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide is CN(C)C1(C(=O)Nc2cccc(-c3cnco3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1.
What is the InChIKey of 4-(dimethylamino)-N-[3-(1,3-oxazol-5-yl)phenyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide?
The InChIKey is UJCLBWBWMXJXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-33(2)27(26(35)31-19-7-5-6-18(14-19)22-15-28-17-36-22)10-12-34(13-11-27)25-23-20-8-3-4-9-21(20)32-24(23)29-16-30-25/h5-7,14-17H,3-4,8-13H2,1-2H3,(H,31,35)(H,29,30,32).
What are the key properties of 4-(dimethylamino)-N-[3-(1,3-oxazol-5-yl)phenyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide?
4-(dimethylamino)-N-[3-(1,3-oxazol-5-yl)phenyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[3-(1,3-oxazol-5-yl)phenyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 127045880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).