(3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

C20H22ClN5O2 — CID 126462597

IUPAC(3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
SMILESO=C1[C@@H]2C[C@H](NCc3cnn(-c4cccc(Cl)c4)c3)CN2C(=O)[C@H]2CCCN12
InChIInChI=1S/C20H22ClN5O2/c21-14-3-1-4-16(7-14)26-11-13(10-23-26)9-22-15-8-18-20(28)24-6-2-5-17(24)19(27)25(18)12-15/h1,3-4,7,10-11,15,17-18,22H,2,5-6,8-9,12H2/t15-,17+,18-/m0/s1
InChIKeyZBLLACIBRIWXRD-JQHSSLGASA-N
MW399.88 g/mol
LogP1.59
Rot. Bonds4

About (3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

(3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione (PubChem CID 126462597) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is (3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione.

Molecular Properties

Compound Name(3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
PubChem CID126462597
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name(3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
SMILESO=C1[C@@H]2C[C@H](NCc3cnn(-c4cccc(Cl)c4)c3)CN2C(=O)[C@H]2CCCN12
InChIInChI=1S/C20H22ClN5O2/c21-14-3-1-4-16(7-14)26-11-13(10-23-26)9-22-15-8-18-20(28)24-6-2-5-17(24)19(27)25(18)12-15/h1,3-4,7,10-11,15,17-18,22H,2,5-6,8-9,12H2/t15-,17+,18-/m0/s1
InChIKeyZBLLACIBRIWXRD-JQHSSLGASA-N
XLogP1.59
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,7S,8aS)-3-benzyl-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461496
(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-7-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56859104
N-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 61270362
(3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
CID 126460939
(3S,5S,9R)-5-[(3,4-difluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
CID 56854407
(3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
CID 126461972
2-(3-chlorophenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944685
2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide
CID 56853710
(7R,9aR)-2-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461069
(3S,7S,8aS)-7-[(3-chlorophenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461880
(7R,9aR)-2-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126462505
(3S,8aR)-2-[(3-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165418821

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The IUPAC name of (3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione (CID 126462597) is (3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione.
What is the SMILES notation for (3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The canonical SMILES for (3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione is O=C1[C@@H]2C[C@H](NCc3cnn(-c4cccc(Cl)c4)c3)CN2C(=O)[C@H]2CCCN12.
What is the InChIKey of (3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The InChIKey is ZBLLACIBRIWXRD-JQHSSLGASA-N. The full InChI is InChI=1S/C20H22ClN5O2/c21-14-3-1-4-16(7-14)26-11-13(10-23-26)9-22-15-8-18-20(28)24-6-2-5-17(24)19(27)25(18)12-15/h1,3-4,7,10-11,15,17-18,22H,2,5-6,8-9,12H2/t15-,17+,18-/m0/s1.
What are the key properties of (3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
(3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione has a molecular weight of 399.88 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9R)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione is sourced from PubChem (CID 126462597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).