6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

C27H28F3N5O — CID 170344122

IUPAC6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESC[C@@H](N)CN1CCc2cc3c(cc2C1=O)nc(-c1cc2cccc(C(F)(F)F)c2n1CC1CC1)n3C
InChIInChI=1S/C27H28F3N5O/c1-15(31)13-34-9-8-17-10-22-21(12-19(17)26(34)36)32-25(33(22)2)23-11-18-4-3-5-20(27(28,29)30)24(18)35(23)14-16-6-7-16/h3-5,10-12,15-16H,6-9,13-14,31H2,1-2H3/t15-/m1/s1
InChIKeyBPTRUIORDPDNFI-OAHLLOKOSA-N
MW495.55 g/mol
LogP4.97
Rot. Bonds5

About 6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (PubChem CID 170344122) has the molecular formula C27H28F3N5O and a molecular weight of 495.55 g/mol. Its IUPAC name is 6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
PubChem CID170344122
Molecular FormulaC27H28F3N5O
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
SMILESC[C@@H](N)CN1CCc2cc3c(cc2C1=O)nc(-c1cc2cccc(C(F)(F)F)c2n1CC1CC1)n3C
InChIInChI=1S/C27H28F3N5O/c1-15(31)13-34-9-8-17-10-22-21(12-19(17)26(34)36)32-25(33(22)2)23-11-18-4-3-5-20(27(28,29)30)24(18)35(23)14-16-6-7-16/h3-5,10-12,15-16H,6-9,13-14,31H2,1-2H3/t15-/m1/s1
InChIKeyBPTRUIORDPDNFI-OAHLLOKOSA-N
XLogP4.97
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The IUPAC name of 6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (CID 170344122) is 6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is C[C@@H](N)CN1CCc2cc3c(cc2C1=O)nc(-c1cc2cccc(C(F)(F)F)c2n1CC1CC1)n3C.
What is the InChIKey of 6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
The InChIKey is BPTRUIORDPDNFI-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H28F3N5O/c1-15(31)13-34-9-8-17-10-22-21(12-19(17)26(34)36)32-25(33(22)2)23-11-18-4-3-5-20(27(28,29)30)24(18)35(23)14-16-6-7-16/h3-5,10-12,15-16H,6-9,13-14,31H2,1-2H3/t15-/m1/s1.
What are the key properties of 6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?
6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one has a molecular weight of 495.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-aminopropyl]-2-[1-(cyclopropylmethyl)-7-(trifluoromethyl)indol-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 170344122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).