9-(3-hydroxypropyl)-2-(methylamino)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C14H19N5O2 — CID 156543702

IUPAC9-(3-hydroxypropyl)-2-(methylamino)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESCNc1nc2cc(C(N)=O)cc3c2n1CCN3CCCO
InChIInChI=1S/C14H19N5O2/c1-16-14-17-10-7-9(13(15)21)8-11-12(10)19(14)5-4-18(11)3-2-6-20/h7-8,20H,2-6H2,1H3,(H2,15,21)(H,16,17)
InChIKeyQUDLMKCUVOCBMT-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.38
Rot. Bonds5

About 9-(3-hydroxypropyl)-2-(methylamino)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

9-(3-hydroxypropyl)-2-(methylamino)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 156543702) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 9-(3-hydroxypropyl)-2-(methylamino)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound Name9-(3-hydroxypropyl)-2-(methylamino)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
PubChem CID156543702
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name9-(3-hydroxypropyl)-2-(methylamino)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESCNc1nc2cc(C(N)=O)cc3c2n1CCN3CCCO
InChIInChI=1S/C14H19N5O2/c1-16-14-17-10-7-9(13(15)21)8-11-12(10)19(14)5-4-18(11)3-2-6-20/h7-8,20H,2-6H2,1H3,(H2,15,21)(H,16,17)
InChIKeyQUDLMKCUVOCBMT-UHFFFAOYSA-N
XLogP0.38
TPSA96.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxypropyl)-2-(methylamino)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The IUPAC name of 9-(3-hydroxypropyl)-2-(methylamino)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 156543702) is 9-(3-hydroxypropyl)-2-(methylamino)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.
What is the SMILES notation for 9-(3-hydroxypropyl)-2-(methylamino)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The canonical SMILES for 9-(3-hydroxypropyl)-2-(methylamino)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CNc1nc2cc(C(N)=O)cc3c2n1CCN3CCCO.
What is the InChIKey of 9-(3-hydroxypropyl)-2-(methylamino)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The InChIKey is QUDLMKCUVOCBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-16-14-17-10-7-9(13(15)21)8-11-12(10)19(14)5-4-18(11)3-2-6-20/h7-8,20H,2-6H2,1H3,(H2,15,21)(H,16,17).
What are the key properties of 9-(3-hydroxypropyl)-2-(methylamino)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
9-(3-hydroxypropyl)-2-(methylamino)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 289.34 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxypropyl)-2-(methylamino)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 156543702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).