[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate

C24H27N3O3 — CID 127028205

IUPAC[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate
SMILESCCCCC(=O)OCc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C24H27N3O3/c1-2-3-4-23(28)30-16-17-5-7-18(8-6-17)22(14-25)24(29)27-21-10-9-20-15-26-12-11-19(20)13-21/h5-13,15,22H,2-4,14,16,25H2,1H3,(H,27,29)
InChIKeySXDDEBSPMPOXHW-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.15
Rot. Bonds9

About [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate (PubChem CID 127028205) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate
PubChem CID127028205
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate
SMILESCCCCC(=O)OCc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C24H27N3O3/c1-2-3-4-23(28)30-16-17-5-7-18(8-6-17)22(14-25)24(29)27-21-10-9-20-15-26-12-11-19(20)13-21/h5-13,15,22H,2-4,14,16,25H2,1H3,(H,27,29)
InChIKeySXDDEBSPMPOXHW-UHFFFAOYSA-N
XLogP4.15
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Netarsudil
CID 66599893
Netarsudil Mesylate
CID 90410375
Sovesudil
CID 68245749
AR-13324 M1 metabolite
CID 134128281
Latanoprost / netarsudil
CID 118984471
Isoquinoline deriv., 31a
CID 10472785
(4-methylphenyl)methyl N-(isoquinolin-5-yl)carbamate
CID 11162142
3-Amino-n-(isoquinolin-6-yl)-2-phenylpropanamide
CID 46183900
3-amino-N-isoquinolin-6-yl-2-(4-methylphenyl)propanamide
CID 59563759
(rac)-AR-13503
CID 59563782
Netarsudil dihydrochloride
CID 66599892
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
CID 70833120

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate?
The IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate (CID 127028205) is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate is CCCCC(=O)OCc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1.
What is the InChIKey of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate?
The InChIKey is SXDDEBSPMPOXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-3-4-23(28)30-16-17-5-7-18(8-6-17)22(14-25)24(29)27-21-10-9-20-15-26-12-11-19(20)13-21/h5-13,15,22H,2-4,14,16,25H2,1H3,(H,27,29).
What are the key properties of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate?
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate has a molecular weight of 405.50 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pentanoate is sourced from PubChem (CID 127028205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).