(4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride

C19H30Cl2N4O3 — CID 154918244

IUPAC(4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(CCc1n[nH]c2c1CCCC2)N1CC[C@@]2(C(=O)O)CCCN[C@@H]2C1
InChIInChI=1S/C19H28N4O3.2ClH/c24-17(7-6-15-13-4-1-2-5-14(13)21-22-15)23-11-9-19(18(25)26)8-3-10-20-16(19)12-23;;/h16,20H,1-12H2,(H,21,22)(H,25,26);2*1H/t16-,19+;;/m1../s1
InChIKeyUBOBSGJFRRXHFF-GNQKOLAMSA-N
MW433.38 g/mol
LogP2.12
Rot. Bonds4

About (4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride

(4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride (PubChem CID 154918244) has the molecular formula C19H30Cl2N4O3 and a molecular weight of 433.38 g/mol. Its IUPAC name is (4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name(4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride
PubChem CID154918244
Molecular FormulaC19H30Cl2N4O3
Molecular Weight433.38 g/mol
Exact Mass432.17
IUPAC Name(4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(CCc1n[nH]c2c1CCCC2)N1CC[C@@]2(C(=O)O)CCCN[C@@H]2C1
InChIInChI=1S/C19H28N4O3.2ClH/c24-17(7-6-15-13-4-1-2-5-14(13)21-22-15)23-11-9-19(18(25)26)8-3-10-20-16(19)12-23;;/h16,20H,1-12H2,(H,21,22)(H,25,26);2*1H/t16-,19+;;/m1../s1
InChIKeyUBOBSGJFRRXHFF-GNQKOLAMSA-N
XLogP2.12
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

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1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 133134108
3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one
CID 74240901
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 72930013
1-(3-pyridin-2-ylazetidin-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 56901930
9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138806190
4-ethyl-3-[1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 50950603
(3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 164690025
1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 166623506
1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 74244162
3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoate
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1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 45187560

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride?
The IUPAC name of (4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride (CID 154918244) is (4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride.
What is the SMILES notation for (4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride?
The canonical SMILES for (4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride is Cl.Cl.O=C(CCc1n[nH]c2c1CCCC2)N1CC[C@@]2(C(=O)O)CCCN[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride?
The InChIKey is UBOBSGJFRRXHFF-GNQKOLAMSA-N. The full InChI is InChI=1S/C19H28N4O3.2ClH/c24-17(7-6-15-13-4-1-2-5-14(13)21-22-15)23-11-9-19(18(25)26)8-3-10-20-16(19)12-23;;/h16,20H,1-12H2,(H,21,22)(H,25,26);2*1H/t16-,19+;;/m1../s1.
What are the key properties of (4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride?
(4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride has a molecular weight of 433.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridine-4a-carboxylic acid;dihydrochloride is sourced from PubChem (CID 154918244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).