(1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide

C30H35ClN4O3 — CID 172536724

IUPAC(1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H]1[C@H](C(=O)Nc2cc3cc(C4CCN([C@@]5(C)COC[C@H]5O)CC4)c(Cl)cc3cn2)[C@@H]1c1ccccn1
InChIInChI=1S/C30H35ClN4O3/c1-3-21-27(24-6-4-5-9-32-24)28(21)29(37)34-26-14-19-12-22(23(31)13-20(19)15-33-26)18-7-10-35(11-8-18)30(2)17-38-16-25(30)36/h4-6,9,12-15,18,21,25,27-28,36H,3,7-8,10-11,16-17H2,1-2H3,(H,33,34,37)/t21-,25-,27+,28+,30+/m1/s1
InChIKeyWQNRPEUOAYTYKQ-YFPKKQDUSA-N
MW535.09 g/mol
LogP4.99
Rot. Bonds6

About (1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide

(1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 172536724) has the molecular formula C30H35ClN4O3 and a molecular weight of 535.09 g/mol. Its IUPAC name is (1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide
PubChem CID172536724
Molecular FormulaC30H35ClN4O3
Molecular Weight535.09 g/mol
Exact Mass534.24
IUPAC Name(1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H]1[C@H](C(=O)Nc2cc3cc(C4CCN([C@@]5(C)COC[C@H]5O)CC4)c(Cl)cc3cn2)[C@@H]1c1ccccn1
InChIInChI=1S/C30H35ClN4O3/c1-3-21-27(24-6-4-5-9-32-24)28(21)29(37)34-26-14-19-12-22(23(31)13-20(19)15-33-26)18-7-10-35(11-8-18)30(2)17-38-16-25(30)36/h4-6,9,12-15,18,21,25,27-28,36H,3,7-8,10-11,16-17H2,1-2H3,(H,33,34,37)/t21-,25-,27+,28+,30+/m1/s1
InChIKeyWQNRPEUOAYTYKQ-YFPKKQDUSA-N
XLogP4.99
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide
CID 172536736
trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-methyl-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 172536923
N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-methyl-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 175855790
(1S,2S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide
CID 163277978
(1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide
CID 172536468
(1R,2S,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide
CID 163277769
(1S,2S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide
CID 163277768
cis-(1S,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethoxycyclopropane-1-carboxamide
CID 163277883
trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxamide
CID 172536838
(3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide
CID 172536619
trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 172536764
trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
CID 172536331

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of (1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide (CID 172536724) is (1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for (1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide is CC[C@H]1[C@H](C(=O)Nc2cc3cc(C4CCN([C@@]5(C)COC[C@H]5O)CC4)c(Cl)cc3cn2)[C@@H]1c1ccccn1.
What is the InChIKey of (1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide?
The InChIKey is WQNRPEUOAYTYKQ-YFPKKQDUSA-N. The full InChI is InChI=1S/C30H35ClN4O3/c1-3-21-27(24-6-4-5-9-32-24)28(21)29(37)34-26-14-19-12-22(23(31)13-20(19)15-33-26)18-7-10-35(11-8-18)30(2)17-38-16-25(30)36/h4-6,9,12-15,18,21,25,27-28,36H,3,7-8,10-11,16-17H2,1-2H3,(H,33,34,37)/t21-,25-,27+,28+,30+/m1/s1.
What are the key properties of (1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide?
(1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 535.09 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 172536724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).