[7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone

C26H37N5O2 — CID 71069503

IUPAC[7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
SMILESCc1cc2c(c(-c3ncn[nH]3)c1)CCN(C(=O)[C@@]1(C(C)C)CC[C@@H](NC3CCOCC3)C1)C2
InChIInChI=1S/C26H37N5O2/c1-17(2)26(8-4-21(14-26)29-20-6-10-33-11-7-20)25(32)31-9-5-22-19(15-31)12-18(3)13-23(22)24-27-16-28-30-24/h12-13,16-17,20-21,29H,4-11,14-15H2,1-3H3,(H,27,28,30)/t21-,26+/m1/s1
InChIKeyRYRHNMJTERSBSF-RLWLMLJZSA-N
MW451.62 g/mol
LogP3.63
Rot. Bonds5

About [7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone

[7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone (PubChem CID 71069503) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is [7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone.

Molecular Properties

Compound Name[7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
PubChem CID71069503
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
IUPAC Name[7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
SMILESCc1cc2c(c(-c3ncn[nH]3)c1)CCN(C(=O)[C@@]1(C(C)C)CC[C@@H](NC3CCOCC3)C1)C2
InChIInChI=1S/C26H37N5O2/c1-17(2)26(8-4-21(14-26)29-20-6-10-33-11-7-20)25(32)31-9-5-22-19(15-31)12-18(3)13-23(22)24-27-16-28-30-24/h12-13,16-17,20-21,29H,4-11,14-15H2,1-3H3,(H,27,28,30)/t21-,26+/m1/s1
InChIKeyRYRHNMJTERSBSF-RLWLMLJZSA-N
XLogP3.63
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The IUPAC name of [7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone (CID 71069503) is [7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone.
What is the SMILES notation for [7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The canonical SMILES for [7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone is Cc1cc2c(c(-c3ncn[nH]3)c1)CCN(C(=O)[C@@]1(C(C)C)CC[C@@H](NC3CCOCC3)C1)C2.
What is the InChIKey of [7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The InChIKey is RYRHNMJTERSBSF-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H37N5O2/c1-17(2)26(8-4-21(14-26)29-20-6-10-33-11-7-20)25(32)31-9-5-22-19(15-31)12-18(3)13-23(22)24-27-16-28-30-24/h12-13,16-17,20-21,29H,4-11,14-15H2,1-3H3,(H,27,28,30)/t21-,26+/m1/s1.
What are the key properties of [7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
[7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone has a molecular weight of 451.62 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-5-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone is sourced from PubChem (CID 71069503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).