(5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate

C20H21ClN3O4- — CID 7418539

IUPAC(5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
SMILESO=C([O-])C12C[C@H]3C[C@@H](C1)CC(n1ncc(NCc4ccco4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C20H22ClN3O4/c21-16-15(22-9-14-2-1-3-28-14)10-23-24(17(16)25)20-7-12-4-13(8-20)6-19(5-12,11-20)18(26)27/h1-3,10,12-13,22H,4-9,11H2,(H,26,27)/p-1/t12-,13+,19?,20?
InChIKeyCWSUGFSITARRHX-BRRVFRNMSA-M
MW402.86 g/mol
LogP2.15
Rot. Bonds5

About (5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate

(5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate (PubChem CID 7418539) has the molecular formula C20H21ClN3O4- and a molecular weight of 402.86 g/mol. Its IUPAC name is (5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate.

Molecular Properties

Compound Name(5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
PubChem CID7418539
Molecular FormulaC20H21ClN3O4-
Molecular Weight402.86 g/mol
Exact Mass402.12
IUPAC Name(5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
SMILESO=C([O-])C12C[C@H]3C[C@@H](C1)CC(n1ncc(NCc4ccco4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C20H22ClN3O4/c21-16-15(22-9-14-2-1-3-28-14)10-23-24(17(16)25)20-7-12-4-13(8-20)6-19(5-12,11-20)18(26)27/h1-3,10,12-13,22H,4-9,11H2,(H,26,27)/p-1/t12-,13+,19?,20?
InChIKeyCWSUGFSITARRHX-BRRVFRNMSA-M
XLogP2.15
TPSA100.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
CID 2038472
3-[4-(1,3-benzodioxol-5-ylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 4886429
(5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 2029933
2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 6358367
2-[(5S,7S)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169257
2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid
CID 98169443
4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
CID 7411922
2-(1-adamantyl)-4-chloro-5-(2-phenylethylamino)pyridazin-3-one
CID 7418050
2-[(5S,7S)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98190929
4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400203
2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 27191182
3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide
CID 78533747

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate?
The IUPAC name of (5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate (CID 7418539) is (5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate.
What is the SMILES notation for (5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate?
The canonical SMILES for (5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate is O=C([O-])C12C[C@H]3C[C@@H](C1)CC(n1ncc(NCc4ccco4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of (5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate?
The InChIKey is CWSUGFSITARRHX-BRRVFRNMSA-M. The full InChI is InChI=1S/C20H22ClN3O4/c21-16-15(22-9-14-2-1-3-28-14)10-23-24(17(16)25)20-7-12-4-13(8-20)6-19(5-12,11-20)18(26)27/h1-3,10,12-13,22H,4-9,11H2,(H,26,27)/p-1/t12-,13+,19?,20?.
What are the key properties of (5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate?
(5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate has a molecular weight of 402.86 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate is sourced from PubChem (CID 7418539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).