(2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide

C23H29N7O2 — CID 156637080

IUPAC(2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide
SMILESCOc1ccc(-c2nc3n(n2)C(N[C@H](C)C(=O)NCCN(C)C)Nc2ccccc2-3)cc1
InChIInChI=1S/C23H29N7O2/c1-15(22(31)24-13-14-29(2)3)25-23-26-19-8-6-5-7-18(19)21-27-20(28-30(21)23)16-9-11-17(32-4)12-10-16/h5-12,15,23,25-26H,13-14H2,1-4H3,(H,24,31)/t15-,23?/m1/s1
InChIKeyWJOMCRUHOGYHFC-NKTHEXPSSA-N
MW435.53 g/mol
LogP2.16
Rot. Bonds8

About (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide

(2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide (PubChem CID 156637080) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide
PubChem CID156637080
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name(2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide
SMILESCOc1ccc(-c2nc3n(n2)C(N[C@H](C)C(=O)NCCN(C)C)Nc2ccccc2-3)cc1
InChIInChI=1S/C23H29N7O2/c1-15(22(31)24-13-14-29(2)3)25-23-26-19-8-6-5-7-18(19)21-27-20(28-30(21)23)16-9-11-17(32-4)12-10-16/h5-12,15,23,25-26H,13-14H2,1-4H3,(H,24,31)/t15-,23?/m1/s1
InChIKeyWJOMCRUHOGYHFC-NKTHEXPSSA-N
XLogP2.16
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide?
The IUPAC name of (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide (CID 156637080) is (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide.
What is the SMILES notation for (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide?
The canonical SMILES for (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide is COc1ccc(-c2nc3n(n2)C(N[C@H](C)C(=O)NCCN(C)C)Nc2ccccc2-3)cc1.
What is the InChIKey of (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide?
The InChIKey is WJOMCRUHOGYHFC-NKTHEXPSSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-15(22(31)24-13-14-29(2)3)25-23-26-19-8-6-5-7-18(19)21-27-20(28-30(21)23)16-9-11-17(32-4)12-10-16/h5-12,15,23,25-26H,13-14H2,1-4H3,(H,24,31)/t15-,23?/m1/s1.
What are the key properties of (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide?
(2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide has a molecular weight of 435.53 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(dimethylamino)ethyl]-2-[[2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide is sourced from PubChem (CID 156637080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).