(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

C26H33ClN4O4 — CID 163277536

IUPAC(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
SMILESC[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@@H]5C[C@@]56CCCOC6)ncc4cc3Cl)CC2)COC[C@@H]1O
InChIInChI=1S/C26H33ClN4O4/c1-25(15-35-14-22(25)32)31-6-4-30(5-7-31)21-10-17-11-23(28-13-18(17)9-20(21)27)29-24(33)19-12-26(19)3-2-8-34-16-26/h9-11,13,19,22,32H,2-8,12,14-16H2,1H3,(H,28,29,33)/t19-,22-,25+,26+/m0/s1
InChIKeyBYJABBCBECJOGE-FIRPXTFZSA-N
MW501.03 g/mol
LogP2.92
Rot. Bonds4

About (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

(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 (PubChem CID 163277536) has the molecular formula C26H33ClN4O4 and a molecular weight of 501.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163277536
Molecular FormulaC26H33ClN4O4
Molecular Weight501.03 g/mol
Exact Mass500.22
IUPAC Name(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
SMILESC[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@@H]5C[C@@]56CCCOC6)ncc4cc3Cl)CC2)COC[C@@H]1O
InChIInChI=1S/C26H33ClN4O4/c1-25(15-35-14-22(25)32)31-6-4-30(5-7-31)21-10-17-11-23(28-13-18(17)9-20(21)27)29-24(33)19-12-26(19)3-2-8-34-16-26/h9-11,13,19,22,32H,2-8,12,14-16H2,1H3,(H,28,29,33)/t19-,22-,25+,26+/m0/s1
InChIKeyBYJABBCBECJOGE-FIRPXTFZSA-N
XLogP2.92
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@@H]5C[C@@]56CCCOC6)ncc4cc3Cl)CC2)COC[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is BYJABBCBECJOGE-FIRPXTFZSA-N. The full InChI is InChI=1S/C26H33ClN4O4/c1-25(15-35-14-22(25)32)31-6-4-30(5-7-31)21-10-17-11-23(28-13-18(17)9-20(21)27)29-24(33)19-12-26(19)3-2-8-34-16-26/h9-11,13,19,22,32H,2-8,12,14-16H2,1H3,(H,28,29,33)/t19-,22-,25+,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.03 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163277536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).