N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide

C21H29N3O3 — CID 50991987

IUPACN-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide
SMILES[2H]Oc1c(C(=O)N([2H])CCCN2C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c(=O)n(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2c([2H])c([2H])c([2H])c([2H])c12
InChIInChI=1S/C21H29N3O3/c1-15(2)24-17-10-5-4-9-16(17)19(25)18(21(24)27)20(26)22-11-8-14-23-12-6-3-7-13-23/h4-5,9-10,15,25H,3,6-8,11-14H2,1-2H3,(H,22,26)/i1D3,2D3,3D2,4D,5D,6D2,7D2,9D,10D,12D2,13D2,15D/hD2
InChIKeyKHWBAXTVSYHUED-BOZYVMIYSA-N
MW394.62 g/mol
LogP2.89
Rot. Bonds9

About N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide

N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide (PubChem CID 50991987) has the molecular formula C21H29N3O3 and a molecular weight of 394.62 g/mol. Its IUPAC name is N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide
PubChem CID50991987
Molecular FormulaC21H29N3O3
Molecular Weight394.62 g/mol
Exact Mass394.37
IUPAC NameN-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide
SMILES[2H]Oc1c(C(=O)N([2H])CCCN2C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c(=O)n(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2c([2H])c([2H])c([2H])c([2H])c12
InChIInChI=1S/C21H29N3O3/c1-15(2)24-17-10-5-4-9-16(17)19(25)18(21(24)27)20(26)22-11-8-14-23-12-6-3-7-13-23/h4-5,9-10,15,25H,3,6-8,11-14H2,1-2H3,(H,22,26)/i1D3,2D3,3D2,4D,5D,6D2,7D2,9D,10D,12D2,13D2,15D/hD2
InChIKeyKHWBAXTVSYHUED-BOZYVMIYSA-N
XLogP2.89
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.62
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide?
The IUPAC name of N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide (CID 50991987) is N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide is [2H]Oc1c(C(=O)N([2H])CCCN2C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c(=O)n(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2c([2H])c([2H])c([2H])c([2H])c12.
What is the InChIKey of N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide?
The InChIKey is KHWBAXTVSYHUED-BOZYVMIYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-15(2)24-17-10-5-4-9-16(17)19(25)18(21(24)27)20(26)22-11-8-14-23-12-6-3-7-13-23/h4-5,9-10,15,25H,3,6-8,11-14H2,1-2H3,(H,22,26)/i1D3,2D3,3D2,4D,5D,6D2,7D2,9D,10D,12D2,13D2,15D/hD2.
What are the key properties of N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide?
N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide has a molecular weight of 394.62 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 50991987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).