N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide

C22H29ClN4O4 — CID 163277509

IUPACN-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1cc2cc(N3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1
InChIInChI=1S/C22H29ClN4O4/c1-22(14-31-13-19(22)28)27-6-4-26(5-7-27)18-10-15-11-20(25-21(29)3-8-30-2)24-12-16(15)9-17(18)23/h9-12,19,28H,3-8,13-14H2,1-2H3,(H,24,25,29)/t19-,22+/m1/s1
InChIKeyAEYUOSKJGMUJNX-KNQAVFIVSA-N
MW448.95 g/mol
LogP2.13
Rot. Bonds6

About N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide

N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide (PubChem CID 163277509) has the molecular formula C22H29ClN4O4 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide
PubChem CID163277509
Molecular FormulaC22H29ClN4O4
Molecular Weight448.95 g/mol
Exact Mass448.19
IUPAC NameN-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1cc2cc(N3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1
InChIInChI=1S/C22H29ClN4O4/c1-22(14-31-13-19(22)28)27-6-4-26(5-7-27)18-10-15-11-20(25-21(29)3-8-30-2)24-12-16(15)9-17(18)23/h9-12,19,28H,3-8,13-14H2,1-2H3,(H,24,25,29)/t19-,22+/m1/s1
InChIKeyAEYUOSKJGMUJNX-KNQAVFIVSA-N
XLogP2.13
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

trans-(1S,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide
CID 163277814
trans-(1S,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide
CID 163277616
N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide
CID 163277744
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
CID 163277811
trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide
CID 164514552
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide
CID 163278033
(2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.5]octane-2-carboxamide
CID 163277536
(2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide
CID 163277846
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide
CID 164514529
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide
CID 170538509
trans-(1R,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
CID 163277650
trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 163277671

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide?
The IUPAC name of N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide (CID 163277509) is N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide?
The canonical SMILES for N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide is COCCC(=O)Nc1cc2cc(N3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1.
What is the InChIKey of N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide?
The InChIKey is AEYUOSKJGMUJNX-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H29ClN4O4/c1-22(14-31-13-19(22)28)27-6-4-26(5-7-27)18-10-15-11-20(25-21(29)3-8-30-2)24-12-16(15)9-17(18)23/h9-12,19,28H,3-8,13-14H2,1-2H3,(H,24,25,29)/t19-,22+/m1/s1.
What are the key properties of N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide?
N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide has a molecular weight of 448.95 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide is sourced from PubChem (CID 163277509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).