5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one

C29H35N5O — CID 169194953

IUPAC5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one
SMILESCCC1CC=C(c2cccc([C@@H](C)Nc3nnc(C)c4cc5c(cc34)n(C)c(=O)n5C)c2C)CC1
InChIInChI=1S/C29H35N5O/c1-7-20-11-13-21(14-12-20)23-10-8-9-22(17(23)2)18(3)30-28-25-16-27-26(33(5)29(35)34(27)6)15-24(25)19(4)31-32-28/h8-10,13,15-16,18,20H,7,11-12,14H2,1-6H3,(H,30,32)/t18-,20?/m1/s1
InChIKeyMUCXZFQJKFJJST-QSVWIEALSA-N
MW469.63 g/mol
LogP6.20
Rot. Bonds5

About 5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one

5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one (PubChem CID 169194953) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is 5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one.

Molecular Properties

Compound Name5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one
PubChem CID169194953
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
IUPAC Name5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one
SMILESCCC1CC=C(c2cccc([C@@H](C)Nc3nnc(C)c4cc5c(cc34)n(C)c(=O)n5C)c2C)CC1
InChIInChI=1S/C29H35N5O/c1-7-20-11-13-21(14-12-20)23-10-8-9-22(17(23)2)18(3)30-28-25-16-27-26(33(5)29(35)34(27)6)15-24(25)19(4)31-32-28/h8-10,13,15-16,18,20H,7,11-12,14H2,1-6H3,(H,30,32)/t18-,20?/m1/s1
InChIKeyMUCXZFQJKFJJST-QSVWIEALSA-N
XLogP6.20
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one?
The IUPAC name of 5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one (CID 169194953) is 5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one.
What is the SMILES notation for 5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one?
The canonical SMILES for 5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one is CCC1CC=C(c2cccc([C@@H](C)Nc3nnc(C)c4cc5c(cc34)n(C)c(=O)n5C)c2C)CC1.
What is the InChIKey of 5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one?
The InChIKey is MUCXZFQJKFJJST-QSVWIEALSA-N. The full InChI is InChI=1S/C29H35N5O/c1-7-20-11-13-21(14-12-20)23-10-8-9-22(17(23)2)18(3)30-28-25-16-27-26(33(5)29(35)34(27)6)15-24(25)19(4)31-32-28/h8-10,13,15-16,18,20H,7,11-12,14H2,1-6H3,(H,30,32)/t18-,20?/m1/s1.
What are the key properties of 5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one?
5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one has a molecular weight of 469.63 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one is sourced from PubChem (CID 169194953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).