5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol

C19H22ClN3O3 — CID 166487686

IUPAC5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol
SMILESOc1cc(Cl)ccc1-c1nnc(N[C@@H]2CCCC[C@H]2O)c2c1CCOC2
InChIInChI=1S/C19H22ClN3O3/c20-11-5-6-13(17(25)9-11)18-12-7-8-26-10-14(12)19(23-22-18)21-15-3-1-2-4-16(15)24/h5-6,9,15-16,24-25H,1-4,7-8,10H2,(H,21,23)/t15-,16-/m1/s1
InChIKeyOJSPZRQKKLLODI-HZPDHXFCSA-N
MW375.86 g/mol
LogP3.29
Rot. Bonds3

About 5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol

5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol (PubChem CID 166487686) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is 5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol.

Molecular Properties

Compound Name5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol
PubChem CID166487686
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol
SMILESOc1cc(Cl)ccc1-c1nnc(N[C@@H]2CCCC[C@H]2O)c2c1CCOC2
InChIInChI=1S/C19H22ClN3O3/c20-11-5-6-13(17(25)9-11)18-12-7-8-26-10-14(12)19(23-22-18)21-15-3-1-2-4-16(15)24/h5-6,9,15-16,24-25H,1-4,7-8,10H2,(H,21,23)/t15-,16-/m1/s1
InChIKeyOJSPZRQKKLLODI-HZPDHXFCSA-N
XLogP3.29
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol?
The IUPAC name of 5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol (CID 166487686) is 5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol.
What is the SMILES notation for 5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol?
The canonical SMILES for 5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol is Oc1cc(Cl)ccc1-c1nnc(N[C@@H]2CCCC[C@H]2O)c2c1CCOC2.
What is the InChIKey of 5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol?
The InChIKey is OJSPZRQKKLLODI-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c20-11-5-6-13(17(25)9-11)18-12-7-8-26-10-14(12)19(23-22-18)21-15-3-1-2-4-16(15)24/h5-6,9,15-16,24-25H,1-4,7-8,10H2,(H,21,23)/t15-,16-/m1/s1.
What are the key properties of 5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol?
5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol has a molecular weight of 375.86 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol is sourced from PubChem (CID 166487686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).