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

C27H30Cl2N6O2 — CID 58295213

IUPAC6-[(3S,4S)-3-[(5S)-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(5-chloro-2-pyridinyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1nc(N2C[C@@H](C(=O)N3CCC[C@@H](c4ccc(Cl)cc4)NCC3)[C@H](c3ccc(Cl)cn3)C2)ccc1=O
InChIInChI=1S/C27H30Cl2N6O2/c1-33-26(36)11-10-25(32-33)35-16-21(24-9-8-20(29)15-31-24)22(17-35)27(37)34-13-2-3-23(30-12-14-34)18-4-6-19(28)7-5-18/h4-11,15,21-23,30H,2-3,12-14,16-17H2,1H3/t21-,22-,23+/m1/s1
InChIKeyWATAUKZTYTYBNJ-ZLNRFVROSA-N
MW541.48 g/mol
LogP3.66
Rot. Bonds4

About 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

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 (PubChem CID 58295213) has the molecular formula C27H30Cl2N6O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(3S,4S)-3-[(5S)-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(5-chloro-2-pyridinyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
PubChem CID58295213
Molecular FormulaC27H30Cl2N6O2
Molecular Weight541.48 g/mol
Exact Mass540.18
IUPAC Name6-[(3S,4S)-3-[(5S)-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(5-chloro-2-pyridinyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1nc(N2C[C@@H](C(=O)N3CCC[C@@H](c4ccc(Cl)cc4)NCC3)[C@H](c3ccc(Cl)cn3)C2)ccc1=O
InChIInChI=1S/C27H30Cl2N6O2/c1-33-26(36)11-10-25(32-33)35-16-21(24-9-8-20(29)15-31-24)22(17-35)27(37)34-13-2-3-23(30-12-14-34)18-4-6-19(28)7-5-18/h4-11,15,21-23,30H,2-3,12-14,16-17H2,1H3/t21-,22-,23+/m1/s1
InChIKeyWATAUKZTYTYBNJ-ZLNRFVROSA-N
XLogP3.66
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(N2C[C@@H](C(=O)N3CCC[C@@H](c4ccc(Cl)cc4)NCC3)[C@H](c3ccc(Cl)cn3)C2)ccc1=O.
What is the InChIKey of 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?
The InChIKey is WATAUKZTYTYBNJ-ZLNRFVROSA-N. The full InChI is InChI=1S/C27H30Cl2N6O2/c1-33-26(36)11-10-25(32-33)35-16-21(24-9-8-20(29)15-31-24)22(17-35)27(37)34-13-2-3-23(30-12-14-34)18-4-6-19(28)7-5-18/h4-11,15,21-23,30H,2-3,12-14,16-17H2,1H3/t21-,22-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 541.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58295213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).