(4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride

C23H34Cl3N5O2 — CID 154922899

IUPAC(4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1nc(CNC(=O)[C@@]23CC[C@@H](N4CCOCC4)C[C@H]2CCNC3)c2c(Cl)cccc21
InChIInChI=1S/C23H32ClN5O2.2ClH/c1-28-20-4-2-3-18(24)21(20)19(27-28)14-26-22(30)23-7-5-17(29-9-11-31-12-10-29)13-16(23)6-8-25-15-23;;/h2-4,16-17,25H,5-15H2,1H3,(H,26,30);2*1H/t16-,17-,23-;;/m1../s1
InChIKeyHMQWZHXOUDRPPZ-GRUNLPERSA-N
MW518.92 g/mol
LogP3.17
Rot. Bonds4

About (4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride

(4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride (PubChem CID 154922899) has the molecular formula C23H34Cl3N5O2 and a molecular weight of 518.92 g/mol. Its IUPAC name is (4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride
PubChem CID154922899
Molecular FormulaC23H34Cl3N5O2
Molecular Weight518.92 g/mol
Exact Mass517.18
IUPAC Name(4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1nc(CNC(=O)[C@@]23CC[C@@H](N4CCOCC4)C[C@H]2CCNC3)c2c(Cl)cccc21
InChIInChI=1S/C23H32ClN5O2.2ClH/c1-28-20-4-2-3-18(24)21(20)19(27-28)14-26-22(30)23-7-5-17(29-9-11-31-12-10-29)13-16(23)6-8-25-15-23;;/h2-4,16-17,25H,5-15H2,1H3,(H,26,30);2*1H/t16-,17-,23-;;/m1../s1
InChIKeyHMQWZHXOUDRPPZ-GRUNLPERSA-N
XLogP3.17
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.92
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride?
The IUPAC name of (4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride (CID 154922899) is (4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride.
What is the SMILES notation for (4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride?
The canonical SMILES for (4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride is Cl.Cl.Cn1nc(CNC(=O)[C@@]23CC[C@@H](N4CCOCC4)C[C@H]2CCNC3)c2c(Cl)cccc21.
What is the InChIKey of (4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride?
The InChIKey is HMQWZHXOUDRPPZ-GRUNLPERSA-N. The full InChI is InChI=1S/C23H32ClN5O2.2ClH/c1-28-20-4-2-3-18(24)21(20)19(27-28)14-26-22(30)23-7-5-17(29-9-11-31-12-10-29)13-16(23)6-8-25-15-23;;/h2-4,16-17,25H,5-15H2,1H3,(H,26,30);2*1H/t16-,17-,23-;;/m1../s1.
What are the key properties of (4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride?
(4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride has a molecular weight of 518.92 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-6-morpholin-4-yl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinoline-8a-carboxamide;dihydrochloride is sourced from PubChem (CID 154922899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).