3-[[(1R)-6-[4-(cyclopropylmethoxy)-2-methylphenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

C27H29N3O3 — CID 129280099

IUPAC3-[[(1R)-6-[4-(cyclopropylmethoxy)-2-methylphenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCc1cc(OCC2CC2)ccc1-c1ccc2c(c1)CCN[C@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C27H29N3O3/c1-17-12-21(33-16-18-2-3-18)5-7-22(17)19-4-6-23-20(13-19)8-11-29-26(23)15-30-25-14-28-10-9-24(25)27(31)32/h4-7,9-10,12-14,18,26,29-30H,2-3,8,11,15-16H2,1H3,(H,31,32)/t26-/m0/s1
InChIKeyVVERAQBWHULSTJ-SANMLTNESA-N
MW443.55 g/mol
LogP4.84
Rot. Bonds8

About 3-[[(1R)-6-[4-(cyclopropylmethoxy)-2-methylphenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1R)-6-[4-(cyclopropylmethoxy)-2-methylphenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280099) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[[(1R)-6-[4-(cyclopropylmethoxy)-2-methylphenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-6-[4-(cyclopropylmethoxy)-2-methylphenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID129280099
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name3-[[(1R)-6-[4-(cyclopropylmethoxy)-2-methylphenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCc1cc(OCC2CC2)ccc1-c1ccc2c(c1)CCN[C@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C27H29N3O3/c1-17-12-21(33-16-18-2-3-18)5-7-22(17)19-4-6-23-20(13-19)8-11-29-26(23)15-30-25-14-28-10-9-24(25)27(31)32/h4-7,9-10,12-14,18,26,29-30H,2-3,8,11,15-16H2,1H3,(H,31,32)/t26-/m0/s1
InChIKeyVVERAQBWHULSTJ-SANMLTNESA-N
XLogP4.84
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-6-[4-(cyclopropylmethoxy)-2-methylphenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(1R)-6-[4-(cyclopropylmethoxy)-2-methylphenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280099) is 3-[[(1R)-6-[4-(cyclopropylmethoxy)-2-methylphenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-6-[4-(cyclopropylmethoxy)-2-methylphenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(1R)-6-[4-(cyclopropylmethoxy)-2-methylphenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is Cc1cc(OCC2CC2)ccc1-c1ccc2c(c1)CCN[C@H]2CNc1cnccc1C(=O)O.
What is the InChIKey of 3-[[(1R)-6-[4-(cyclopropylmethoxy)-2-methylphenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is VVERAQBWHULSTJ-SANMLTNESA-N. The full InChI is InChI=1S/C27H29N3O3/c1-17-12-21(33-16-18-2-3-18)5-7-22(17)19-4-6-23-20(13-19)8-11-29-26(23)15-30-25-14-28-10-9-24(25)27(31)32/h4-7,9-10,12-14,18,26,29-30H,2-3,8,11,15-16H2,1H3,(H,31,32)/t26-/m0/s1.
What are the key properties of 3-[[(1R)-6-[4-(cyclopropylmethoxy)-2-methylphenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(1R)-6-[4-(cyclopropylmethoxy)-2-methylphenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 443.55 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-6-[4-(cyclopropylmethoxy)-2-methylphenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).