tert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H36N4O5 — CID 88875802

IUPACtert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(Cc2cc(C(=O)N[C@H]3CCOCC3N=O)nc3c2CCCC3)CC1
InChIInChI=1S/C26H36N4O5/c1-26(2,3)35-25(32)30-11-8-17(9-12-30)14-18-15-22(27-20-7-5-4-6-19(18)20)24(31)28-21-10-13-34-16-23(21)29-33/h8,15,21,23H,4-7,9-14,16H2,1-3H3,(H,28,31)/t21-,23?/m0/s1
InChIKeyLRCUFUNFDJYJTE-BBQAJUCSSA-N
MW484.60 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 88875802) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID88875802
Molecular FormulaC26H36N4O5
Molecular Weight484.60 g/mol
Exact Mass484.27
IUPAC Nametert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(Cc2cc(C(=O)N[C@H]3CCOCC3N=O)nc3c2CCCC3)CC1
InChIInChI=1S/C26H36N4O5/c1-26(2,3)35-25(32)30-11-8-17(9-12-30)14-18-15-22(27-20-7-5-4-6-19(18)20)24(31)28-21-10-13-34-16-23(21)29-33/h8,15,21,23H,4-7,9-14,16H2,1-3H3,(H,28,31)/t21-,23?/m0/s1
InChIKeyLRCUFUNFDJYJTE-BBQAJUCSSA-N
XLogP3.72
TPSA110.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(oxolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954092
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydroquinoline-2-carboxamide
CID 54767685
tert-butyl 4-[(5-methoxycarbonyl-2,4-dimethylphenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134513804
tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate
CID 142503745
4-[(4-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid
CID 134307085
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955684
tert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955636
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955706
tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256820
tert-butyl 4-[(pyridin-4-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 88875802) is tert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(Cc2cc(C(=O)N[C@H]3CCOCC3N=O)nc3c2CCCC3)CC1.
What is the InChIKey of tert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LRCUFUNFDJYJTE-BBQAJUCSSA-N. The full InChI is InChI=1S/C26H36N4O5/c1-26(2,3)35-25(32)30-11-8-17(9-12-30)14-18-15-22(27-20-7-5-4-6-19(18)20)24(31)28-21-10-13-34-16-23(21)29-33/h8,15,21,23H,4-7,9-14,16H2,1-3H3,(H,28,31)/t21-,23?/m0/s1.
What are the key properties of tert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[(3R,4S)-3-nitrosooxan-4-yl]carbamoyl]-5,6,7,8-tetrahydroquinolin-4-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 88875802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).