1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide

C25H30ClN3O4 — CID 175855961

IUPAC1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC1(N2CCC(c3cc4cc(C56COCC5C6C(N)=O)ncc4cc3Cl)CC2)COCC1O
InChIInChI=1S/C25H30ClN3O4/c1-24(12-33-11-21(24)30)29-4-2-14(3-5-29)17-6-15-8-20(28-9-16(15)7-19(17)26)25-13-32-10-18(25)22(25)23(27)31/h6-9,14,18,21-22,30H,2-5,10-13H2,1H3,(H2,27,31)
InChIKeySBRJQEWMGGAJDY-UHFFFAOYSA-N
MW471.99 g/mol
LogP2.22
Rot. Bonds4

About 1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide

1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 175855961) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is 1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID175855961
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC Name1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC1(N2CCC(c3cc4cc(C56COCC5C6C(N)=O)ncc4cc3Cl)CC2)COCC1O
InChIInChI=1S/C25H30ClN3O4/c1-24(12-33-11-21(24)30)29-4-2-14(3-5-29)17-6-15-8-20(28-9-16(15)7-19(17)26)25-13-32-10-18(25)22(25)23(27)31/h6-9,14,18,21-22,30H,2-5,10-13H2,1H3,(H2,27,31)
InChIKeySBRJQEWMGGAJDY-UHFFFAOYSA-N
XLogP2.22
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide with MolForge

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Related Compounds

(4R)-4-[4-(2,6-dichloroquinazolin-7-yl)piperidin-1-yl]-4-methyloxolan-3-ol
CID 167326612
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
(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
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
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
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
trans-(1S,2S)-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 172536581
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
N-[1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-hydroxypropan-2-yl]cyclobutanecarboxamide
CID 163277595
(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 156730834
N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide
CID 170538441

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of 1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide (CID 175855961) is 1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for 1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for 1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide is CC1(N2CCC(c3cc4cc(C56COCC5C6C(N)=O)ncc4cc3Cl)CC2)COCC1O.
What is the InChIKey of 1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is SBRJQEWMGGAJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-24(12-33-11-21(24)30)29-4-2-14(3-5-29)17-6-15-8-20(28-9-16(15)7-19(17)26)25-13-32-10-18(25)22(25)23(27)31/h6-9,14,18,21-22,30H,2-5,10-13H2,1H3,(H2,27,31).
What are the key properties of 1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide?
1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 471.99 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 175855961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).