2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one

C29H36N4O4 — CID 129173463

IUPAC2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCC(O)C(=O)N1CC[C@@H](CN2C(=O)C3(CCOC3)N=C2C2=CC=C(C3=CC=C4CCC=NC4C3)CC2)C1
InChIInChI=1S/C29H36N4O4/c1-19(34)27(35)32-13-10-20(16-32)17-33-26(31-29(28(33)36)11-14-37-18-29)23-7-4-21(5-8-23)24-9-6-22-3-2-12-30-25(22)15-24/h4,6-7,9,12,19-20,25,34H,2-3,5,8,10-11,13-18H2,1H3/t19?,20-,25?,29?/m1/s1
InChIKeyNTDCSPHZEQULTD-XUTXUIMVSA-N
MW504.63 g/mol
LogP2.75
Rot. Bonds5

About 2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one

2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 129173463) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID129173463
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCC(O)C(=O)N1CC[C@@H](CN2C(=O)C3(CCOC3)N=C2C2=CC=C(C3=CC=C4CCC=NC4C3)CC2)C1
InChIInChI=1S/C29H36N4O4/c1-19(34)27(35)32-13-10-20(16-32)17-33-26(31-29(28(33)36)11-14-37-18-29)23-7-4-21(5-8-23)24-9-6-22-3-2-12-30-25(22)15-24/h4,6-7,9,12,19-20,25,34H,2-3,5,8,10-11,13-18H2,1H3/t19?,20-,25?,29?/m1/s1
InChIKeyNTDCSPHZEQULTD-XUTXUIMVSA-N
XLogP2.75
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one (CID 129173463) is 2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one is CC(O)C(=O)N1CC[C@@H](CN2C(=O)C3(CCOC3)N=C2C2=CC=C(C3=CC=C4CCC=NC4C3)CC2)C1.
What is the InChIKey of 2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is NTDCSPHZEQULTD-XUTXUIMVSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-19(34)27(35)32-13-10-20(16-32)17-33-26(31-29(28(33)36)11-14-37-18-29)23-7-4-21(5-8-23)24-9-6-22-3-2-12-30-25(22)15-24/h4,6-7,9,12,19-20,25,34H,2-3,5,8,10-11,13-18H2,1H3/t19?,20-,25?,29?/m1/s1.
What are the key properties of 2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 504.63 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,8,8a-tetrahydroquinolin-7-yl)cyclohexa-1,3-dien-1-yl]-3-[[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 129173463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).