13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C23H30N6O3 — CID 91053387

IUPAC13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCCC1CN(CC1CCN(C(=O)c3ccco3)CC1)C2=O
InChIInChI=1S/C23H30N6O3/c1-2-24-23-25-13-18-20(26-23)29-9-3-5-17(29)15-28(21(18)30)14-16-7-10-27(11-8-16)22(31)19-6-4-12-32-19/h4,6,12-13,16-17H,2-3,5,7-11,14-15H2,1H3,(H,24,25,26)
InChIKeyOCJAUKWAJYBSMX-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.48
Rot. Bonds5

About 13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 91053387) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID91053387
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCCC1CN(CC1CCN(C(=O)c3ccco3)CC1)C2=O
InChIInChI=1S/C23H30N6O3/c1-2-24-23-25-13-18-20(26-23)29-9-3-5-17(29)15-28(21(18)30)14-16-7-10-27(11-8-16)22(31)19-6-4-12-32-19/h4,6,12-13,16-17H,2-3,5,7-11,14-15H2,1H3,(H,24,25,26)
InChIKeyOCJAUKWAJYBSMX-UHFFFAOYSA-N
XLogP2.48
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one with MolForge

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Related Compounds

6-[4-[[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 77271598
(6S)-8-(cyclopentylmethyl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67348937
13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 77271503
13-(ethylamino)-8-(3-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 86643705
(6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67349281
furan-2-yl-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 62947254
[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-(furan-2-yl)methanone
CID 7026554
ethyl 1-[(3R)-1-(furan-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
CID 97150039
furan-2-yl-[3-[[4-(methylamino)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 50962643
[3-[(3,6-dimethylpyrazin-2-yl)amino]piperidin-1-yl]-(furan-2-yl)methanone
CID 134697643
ethyl 1-[1-(furan-2-carbonyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 17081710
[4-(cycloheptylamino)piperidin-1-yl]-(furan-2-yl)methanone
CID 71896264

Frequently Asked Questions

What is the IUPAC name of 13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of 13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 91053387) is 13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for 13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for 13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CCNc1ncc2c(n1)N1CCCC1CN(CC1CCN(C(=O)c3ccco3)CC1)C2=O.
What is the InChIKey of 13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is OCJAUKWAJYBSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-2-24-23-25-13-18-20(26-23)29-9-3-5-17(29)15-28(21(18)30)14-16-7-10-27(11-8-16)22(31)19-6-4-12-32-19/h4,6,12-13,16-17H,2-3,5,7-11,14-15H2,1H3,(H,24,25,26).
What are the key properties of 13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 438.53 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(ethylamino)-8-[[1-(furan-2-carbonyl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 91053387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).