3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one

C25H30N2O4 — CID 3238543

IUPAC3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)c(=O)oc12
InChIInChI=1S/C25H30N2O4/c1-30-21-4-2-3-19-12-20(24(29)31-22(19)21)23(28)26-5-7-27(8-6-26)25-13-16-9-17(14-25)11-18(10-16)15-25/h2-4,12,16-18H,5-11,13-15H2,1H3
InChIKeyJZDRUCGULJGQAD-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.53
Rot. Bonds3

About 3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one

3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one (PubChem CID 3238543) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
PubChem CID3238543
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)c(=O)oc12
InChIInChI=1S/C25H30N2O4/c1-30-21-4-2-3-19-12-20(24(29)31-22(19)21)23(28)26-5-7-27(8-6-26)25-13-16-9-17(14-25)11-18(10-16)15-25/h2-4,12,16-18H,5-11,13-15H2,1H3
InChIKeyJZDRUCGULJGQAD-UHFFFAOYSA-N
XLogP3.53
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one
CID 32903287
[4-(1-adamantyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 6466089
[4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 6468657
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
CID 1167270
8-methoxy-3-(1-oxa-4-thia-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one
CID 90510684
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 1045007
8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 146078620
8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one
CID 72720367
8-methoxy-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one
CID 122341533

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one?
The IUPAC name of 3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one (CID 3238543) is 3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one is COc1cccc2cc(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)c(=O)oc12.
What is the InChIKey of 3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one?
The InChIKey is JZDRUCGULJGQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-21-4-2-3-19-12-20(24(29)31-22(19)21)23(28)26-5-7-27(8-6-26)25-13-16-9-17(14-25)11-18(10-16)15-25/h2-4,12,16-18H,5-11,13-15H2,1H3.
What are the key properties of 3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one?
3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one has a molecular weight of 422.53 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one is sourced from PubChem (CID 3238543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).