4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid

C18H25N5O2 — CID 118425805

IUPAC4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid
SMILESCN(C)C1(C(=O)O)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIInChI=1S/C18H25N5O2/c1-22(2)18(17(24)25)7-9-23(10-8-18)16-14-12-5-3-4-6-13(12)21-15(14)19-11-20-16/h11H,3-10H2,1-2H3,(H,24,25)(H,19,20,21)
InChIKeyQXAZOPFUAPZSDG-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.82
Rot. Bonds3

About 4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid

4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid (PubChem CID 118425805) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid
PubChem CID118425805
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid
SMILESCN(C)C1(C(=O)O)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIInChI=1S/C18H25N5O2/c1-22(2)18(17(24)25)7-9-23(10-8-18)16-14-12-5-3-4-6-13(12)21-15(14)19-11-20-16/h11H,3-10H2,1-2H3,(H,24,25)(H,19,20,21)
InChIKeyQXAZOPFUAPZSDG-UHFFFAOYSA-N
XLogP1.82
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid (CID 118425805) is 4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid is CN(C)C1(C(=O)O)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1.
What is the InChIKey of 4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid?
The InChIKey is QXAZOPFUAPZSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-22(2)18(17(24)25)7-9-23(10-8-18)16-14-12-5-3-4-6-13(12)21-15(14)19-11-20-16/h11H,3-10H2,1-2H3,(H,24,25)(H,19,20,21).
What are the key properties of 4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid?
4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid has a molecular weight of 343.43 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 118425805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).