7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C22H24N6O5 — CID 146564787

IUPAC7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3[C@H](C)CO)n1)CN(C(=O)O)CC2
InChIInChI=1S/C22H24N6O5/c1-13(11-29)28-12-23-26-20(28)17-4-3-5-19(24-17)25-21(30)16-8-15-10-27(22(31)32)7-6-14(15)9-18(16)33-2/h3-5,8-9,12-13,29H,6-7,10-11H2,1-2H3,(H,31,32)(H,24,25,30)/t13-/m1/s1
InChIKeyDVSTZVXRZJNDQU-CYBMUJFWSA-N
MW452.47 g/mol
LogP2.19
Rot. Bonds6

About 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 146564787) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID146564787
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3[C@H](C)CO)n1)CN(C(=O)O)CC2
InChIInChI=1S/C22H24N6O5/c1-13(11-29)28-12-23-26-20(28)17-4-3-5-19(24-17)25-21(30)16-8-15-10-27(22(31)32)7-6-14(15)9-18(16)33-2/h3-5,8-9,12-13,29H,6-7,10-11H2,1-2H3,(H,31,32)(H,24,25,30)/t13-/m1/s1
InChIKeyDVSTZVXRZJNDQU-CYBMUJFWSA-N
XLogP2.19
TPSA142.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 146564787) is 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is COc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3[C@H](C)CO)n1)CN(C(=O)O)CC2.
What is the InChIKey of 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is DVSTZVXRZJNDQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-13(11-29)28-12-23-26-20(28)17-4-3-5-19(24-17)25-21(30)16-8-15-10-27(22(31)32)7-6-14(15)9-18(16)33-2/h3-5,8-9,12-13,29H,6-7,10-11H2,1-2H3,(H,31,32)(H,24,25,30)/t13-/m1/s1.
What are the key properties of 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 452.47 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 146564787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).