ethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate

C17H26N4O2 — CID 90296656

IUPACethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate
SMILESCCCN1C[C@H](C(=O)OCC)C[C@@H]2Cc3nc(N)ncc3C[C@H]21
InChIInChI=1S/C17H26N4O2/c1-3-5-21-10-13(16(22)23-4-2)6-11-7-14-12(8-15(11)21)9-19-17(18)20-14/h9,11,13,15H,3-8,10H2,1-2H3,(H2,18,19,20)/t11-,13-,15-/m1/s1
InChIKeyZPHGJYSXDWCCQX-UXIGCNINSA-N
MW318.42 g/mol
LogP1.44
Rot. Bonds4

About ethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate

ethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate (PubChem CID 90296656) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate.

Molecular Properties

Compound Nameethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate
PubChem CID90296656
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Nameethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate
SMILESCCCN1C[C@H](C(=O)OCC)C[C@@H]2Cc3nc(N)ncc3C[C@H]21
InChIInChI=1S/C17H26N4O2/c1-3-5-21-10-13(16(22)23-4-2)6-11-7-14-12(8-15(11)21)9-19-17(18)20-14/h9,11,13,15H,3-8,10H2,1-2H3,(H2,18,19,20)/t11-,13-,15-/m1/s1
InChIKeyZPHGJYSXDWCCQX-UXIGCNINSA-N
XLogP1.44
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate with MolForge

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Related Compounds

ethyl (4aS,7R,8aS)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate
CID 88507037
ethyl (4aS,7S,8aS)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate
CID 88506955
ethyl (4aR,7R,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[5,4-g]quinoline-7-carboxylate
CID 90296633
ethyl (4aS,7S,8aR)-2-amino-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxylate
CID 56976830
3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea
CID 144644441
3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea
CID 144644539
ethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 129391483
(5aS,9aS)-6-methyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-2-amine
CID 18596266
ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate
CID 90296606
ethyl 8-aminobicyclo[3.2.1]octane-3-carboxylate
CID 69301071
ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624702
4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
CID 154511089

Frequently Asked Questions

What is the IUPAC name of ethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate?
The IUPAC name of ethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate (CID 90296656) is ethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate.
What is the SMILES notation for ethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate?
The canonical SMILES for ethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate is CCCN1C[C@H](C(=O)OCC)C[C@@H]2Cc3nc(N)ncc3C[C@H]21.
What is the InChIKey of ethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate?
The InChIKey is ZPHGJYSXDWCCQX-UXIGCNINSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-3-5-21-10-13(16(22)23-4-2)6-11-7-14-12(8-15(11)21)9-19-17(18)20-14/h9,11,13,15H,3-8,10H2,1-2H3,(H2,18,19,20)/t11-,13-,15-/m1/s1.
What are the key properties of ethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate?
ethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate is sourced from PubChem (CID 90296656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).