methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate

C29H32Cl2N6O4 — CID 143937758

IUPACmethyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)C2CN(c3ccc(=O)n(C)n3)C[C@H]2c2ccc(Cl)cn2)CCC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl2N6O4/c1-34-27(38)12-11-26(33-34)36-17-22(24-10-9-21(31)16-32-24)23(18-36)28(39)35-13-3-4-25(19-5-7-20(30)8-6-19)37(15-14-35)29(40)41-2/h5-12,16,22-23,25H,3-4,13-15,17-18H2,1-2H3/t22-,23?,25+/m1/s1
InChIKeyOOFGSXVRWSOFRZ-XOTJBQCQSA-N
MW599.52 g/mol
LogP4.13
Rot. Bonds4

About methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate

methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate (PubChem CID 143937758) has the molecular formula C29H32Cl2N6O4 and a molecular weight of 599.52 g/mol. Its IUPAC name is methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate
PubChem CID143937758
Molecular FormulaC29H32Cl2N6O4
Molecular Weight599.52 g/mol
Exact Mass598.19
IUPAC Namemethyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)C2CN(c3ccc(=O)n(C)n3)C[C@H]2c2ccc(Cl)cn2)CCC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl2N6O4/c1-34-27(38)12-11-26(33-34)36-17-22(24-10-9-21(31)16-32-24)23(18-36)28(39)35-13-3-4-25(19-5-7-20(30)8-6-19)37(15-14-35)29(40)41-2/h5-12,16,22-23,25H,3-4,13-15,17-18H2,1-2H3/t22-,23?,25+/m1/s1
InChIKeyOOFGSXVRWSOFRZ-XOTJBQCQSA-N
XLogP4.13
TPSA100.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate with MolForge

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Related Compounds

methyl 8-(4-chlorophenyl)-4-[4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate
CID 76744582
6-[(3S,4S)-3-[(5S)-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(5-chloro-2-pyridinyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 58295213
6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 44816066
1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one
CID 44816593
6-[(3S,4S)-3-(5-chloro-2-pyridinyl)-4-[(3S,5R)-4-hydroxy-4-(2-methoxyphenyl)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 71251619
1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate
CID 58295133
6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 67221078
6-[3-[5-(4-chlorophenyl)-4-(cyclopropanecarbonyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 76744555
6-[(3S)-3-[5-(4-chlorophenyl)-4-(2-methylpropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 143937775
methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate
CID 143937836
6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one
CID 97104621
(3R)-1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carboxylic acid
CID 92669109

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate?
The IUPAC name of methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate (CID 143937758) is methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate.
What is the SMILES notation for methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate?
The canonical SMILES for methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate is COC(=O)N1CCN(C(=O)C2CN(c3ccc(=O)n(C)n3)C[C@H]2c2ccc(Cl)cn2)CCC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate?
The InChIKey is OOFGSXVRWSOFRZ-XOTJBQCQSA-N. The full InChI is InChI=1S/C29H32Cl2N6O4/c1-34-27(38)12-11-26(33-34)36-17-22(24-10-9-21(31)16-32-24)23(18-36)28(39)35-13-3-4-25(19-5-7-20(30)8-6-19)37(15-14-35)29(40)41-2/h5-12,16,22-23,25H,3-4,13-15,17-18H2,1-2H3/t22-,23?,25+/m1/s1.
What are the key properties of methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate?
methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate has a molecular weight of 599.52 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-(4-chlorophenyl)-4-[(4S)-4-(5-chloro-2-pyridinyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate is sourced from PubChem (CID 143937758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).