(6S)-8-[(4-aminophenyl)methyl]-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C19H24N6O — CID 25126886

IUPAC(6S)-8-[(4-aminophenyl)methyl]-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(Cc1ccc(N)cc1)C2=O
InChIInChI=1S/C19H24N6O/c1-2-21-19-22-10-16-17(23-19)25-9-3-4-15(25)12-24(18(16)26)11-13-5-7-14(20)8-6-13/h5-8,10,15H,2-4,9,11-12,20H2,1H3,(H,21,22,23)/t15-/m0/s1
InChIKeyNXNMFZMQDZMCCK-HNNXBMFYSA-N
MW352.44 g/mol
LogP2.12
Rot. Bonds4

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

(6S)-8-[(4-aminophenyl)methyl]-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 25126886) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is (6S)-8-[(4-aminophenyl)methyl]-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name(6S)-8-[(4-aminophenyl)methyl]-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID25126886
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name(6S)-8-[(4-aminophenyl)methyl]-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(Cc1ccc(N)cc1)C2=O
InChIInChI=1S/C19H24N6O/c1-2-21-19-22-10-16-17(23-19)25-9-3-4-15(25)12-24(18(16)26)11-13-5-7-14(20)8-6-13/h5-8,10,15H,2-4,9,11-12,20H2,1H3,(H,21,22,23)/t15-/m0/s1
InChIKeyNXNMFZMQDZMCCK-HNNXBMFYSA-N
XLogP2.12
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]methyl]pyridine-2-carbonitrile
CID 74389007
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
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-piperidin-1-yloxyphenyl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 86643705
(6S)-8-(2,3-dimethyl-4-oxoquinazolin-5-yl)-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 90003867
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
(6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67351350
(6S)-13-(ethylamino)-8-(3-ethyl-4-oxoquinazolin-8-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 90004562
(6S)-13-(ethylamino)-8-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67350095
13-(ethylamino)-8-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67348767
3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 67348848

Frequently Asked Questions

What is the IUPAC name of (6S)-8-[(4-aminophenyl)methyl]-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of (6S)-8-[(4-aminophenyl)methyl]-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 25126886) is (6S)-8-[(4-aminophenyl)methyl]-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for (6S)-8-[(4-aminophenyl)methyl]-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for (6S)-8-[(4-aminophenyl)methyl]-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CCNc1ncc2c(n1)N1CCC[C@H]1CN(Cc1ccc(N)cc1)C2=O.
What is the InChIKey of (6S)-8-[(4-aminophenyl)methyl]-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is NXNMFZMQDZMCCK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N6O/c1-2-21-19-22-10-16-17(23-19)25-9-3-4-15(25)12-24(18(16)26)11-13-5-7-14(20)8-6-13/h5-8,10,15H,2-4,9,11-12,20H2,1H3,(H,21,22,23)/t15-/m0/s1.
What are the key properties of (6S)-8-[(4-aminophenyl)methyl]-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-8-[(4-aminophenyl)methyl]-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 352.44 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[(4-aminophenyl)methyl]-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 25126886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).