[4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane

C89H103N7O10 — CID 157431170

IUPAC[4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane
SMILESC.C.C.CC.CC.CC.CC[C@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.CC[C@H](C(=O)O)c1ccc(COC(=O)c2ccccc2)cc1.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.Nc1ccc2cnccc2c1
InChIInChI=1S/C27H24N2O3.C26H23N3O3.C18H18O4.C9H8N2.3C2H6.3CH4/c1-2-25(26(30)29-24-13-12-23-17-28-15-14-22(23)16-24)20-10-8-19(9-11-20)18-32-27(31)21-6-4-3-5-7-21;27-15-24(25(30)29-23-11-10-22-16-28-13-12-21(22)14-23)19-8-6-18(7-9-19)17-32-26(31)20-4-2-1-3-5-20;1-2-16(17(19)20)14-10-8-13(9-11-14)12-22-18(21)15-6-4-3-5-7-15;10-9-2-1-8-6-11-4-3-7(8)5-9;3*1-2;;;/h3-17,25H,2,18H2,1H3,(H,29,30);1-14,16,24H,15,17,27H2,(H,29,30);3-11,16H,2,12H2,1H3,(H,19,20);1-6H,10H2;3*1-2H3;3*1H4/t25-;;16-;;;;;;;/m0.0......./s1
InChIKeyBQOAMRUCDLGQGA-VVSSUNHMSA-N
MW1430.84 g/mol
LogP20.42
Rot. Bonds20

About [4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane

[4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane (PubChem CID 157431170) has the molecular formula C89H103N7O10 and a molecular weight of 1430.84 g/mol. Its IUPAC name is [4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane.

Molecular Properties

Compound Name[4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane
PubChem CID157431170
Molecular FormulaC89H103N7O10
Molecular Weight1430.84 g/mol
Exact Mass1429.78
IUPAC Name[4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane
SMILESC.C.C.CC.CC.CC.CC[C@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.CC[C@H](C(=O)O)c1ccc(COC(=O)c2ccccc2)cc1.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.Nc1ccc2cnccc2c1
InChIInChI=1S/C27H24N2O3.C26H23N3O3.C18H18O4.C9H8N2.3C2H6.3CH4/c1-2-25(26(30)29-24-13-12-23-17-28-15-14-22(23)16-24)20-10-8-19(9-11-20)18-32-27(31)21-6-4-3-5-7-21;27-15-24(25(30)29-23-11-10-22-16-28-13-12-21(22)14-23)19-8-6-18(7-9-19)17-32-26(31)20-4-2-1-3-5-20;1-2-16(17(19)20)14-10-8-13(9-11-14)12-22-18(21)15-6-4-3-5-7-15;10-9-2-1-8-6-11-4-3-7(8)5-9;3*1-2;;;/h3-17,25H,2,18H2,1H3,(H,29,30);1-14,16,24H,15,17,27H2,(H,29,30);3-11,16H,2,12H2,1H3,(H,19,20);1-6H,10H2;3*1-2H3;3*1H4/t25-;;16-;;;;;;;/m0.0......./s1
InChIKeyBQOAMRUCDLGQGA-VVSSUNHMSA-N
XLogP20.42
TPSA265.11 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001430.84
LogP ≤ 520.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane with MolForge

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Related Compounds

Netarsudil
CID 66599893
Netarsudil Mesylate
CID 90410375
Latanoprost / netarsudil
CID 118984471
ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate
CID 53492819
Netarsudil dihydrochloride
CID 66599892
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
CID 70833120
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2-phenylacetate
CID 127027582
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate
CID 127028206
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate
CID 59563724
4-(3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate
CID 59563729
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate
CID 127028205
methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate
CID 71624546

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane?
The IUPAC name of [4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane (CID 157431170) is [4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane.
What is the SMILES notation for [4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane?
The canonical SMILES for [4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane is C.C.C.CC.CC.CC.CC[C@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.CC[C@H](C(=O)O)c1ccc(COC(=O)c2ccccc2)cc1.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.Nc1ccc2cnccc2c1.
What is the InChIKey of [4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane?
The InChIKey is BQOAMRUCDLGQGA-VVSSUNHMSA-N. The full InChI is InChI=1S/C27H24N2O3.C26H23N3O3.C18H18O4.C9H8N2.3C2H6.3CH4/c1-2-25(26(30)29-24-13-12-23-17-28-15-14-22(23)16-24)20-10-8-19(9-11-20)18-32-27(31)21-6-4-3-5-7-21;27-15-24(25(30)29-23-11-10-22-16-28-13-12-21(22)14-23)19-8-6-18(7-9-19)17-32-26(31)20-4-2-1-3-5-20;1-2-16(17(19)20)14-10-8-13(9-11-14)12-22-18(21)15-6-4-3-5-7-15;10-9-2-1-8-6-11-4-3-7(8)5-9;3*1-2;;;/h3-17,25H,2,18H2,1H3,(H,29,30);1-14,16,24H,15,17,27H2,(H,29,30);3-11,16H,2,12H2,1H3,(H,19,20);1-6H,10H2;3*1-2H3;3*1H4/t25-;;16-;;;;;;;/m0.0......./s1.
What are the key properties of [4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane?
[4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane has a molecular weight of 1430.84 g/mol, XLogP of 20.42, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl benzoate;(2S)-2-[4-(benzoyloxymethyl)phenyl]butanoic acid;ethane;isoquinolin-6-amine;[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl benzoate;methane is sourced from PubChem (CID 157431170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).