[(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea

C21H23N7O3 — CID 99735050

IUPAC[(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea
SMILES[H]/N=C1/N(NC(N)=O)[C@]23C[C@H](c4ccc(OC)cc4)[C@@]1(C#N)[C@@](C#N)(C(=O)N2)[C@@H]3C(C)C
InChIInChI=1S/C21H23N7O3/c1-11(2)15-20(10-23)17(29)26-21(15)8-14(12-4-6-13(31-3)7-5-12)19(20,9-22)16(24)28(21)27-18(25)30/h4-7,11,14-15,24H,8H2,1-3H3,(H,26,29)(H3,25,27,30)/b24-16+/t14-,15+,19-,20-,21+/m1/s1
InChIKeyFEJCMQJEMRLSPZ-SBHWKPGJSA-N
MW421.46 g/mol
LogP1.18
Rot. Bonds4

About [(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea

[(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea (PubChem CID 99735050) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is [(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea.

Molecular Properties

Compound Name[(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea
PubChem CID99735050
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name[(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea
SMILES[H]/N=C1/N(NC(N)=O)[C@]23C[C@H](c4ccc(OC)cc4)[C@@]1(C#N)[C@@](C#N)(C(=O)N2)[C@@H]3C(C)C
InChIInChI=1S/C21H23N7O3/c1-11(2)15-20(10-23)17(29)26-21(15)8-14(12-4-6-13(31-3)7-5-12)19(20,9-22)16(24)28(21)27-18(25)30/h4-7,11,14-15,24H,8H2,1-3H3,(H,26,29)(H3,25,27,30)/b24-16+/t14-,15+,19-,20-,21+/m1/s1
InChIKeyFEJCMQJEMRLSPZ-SBHWKPGJSA-N
XLogP1.18
TPSA168.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea with MolForge

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Related Compounds

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(1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
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CID 3392277
propan-2-yl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2829425
propan-2-yl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea?
The IUPAC name of [(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea (CID 99735050) is [(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea.
What is the SMILES notation for [(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea?
The canonical SMILES for [(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea is [H]/N=C1/N(NC(N)=O)[C@]23C[C@H](c4ccc(OC)cc4)[C@@]1(C#N)[C@@](C#N)(C(=O)N2)[C@@H]3C(C)C.
What is the InChIKey of [(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea?
The InChIKey is FEJCMQJEMRLSPZ-SBHWKPGJSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-11(2)15-20(10-23)17(29)26-21(15)8-14(12-4-6-13(31-3)7-5-12)19(20,9-22)16(24)28(21)27-18(25)30/h4-7,11,14-15,24H,8H2,1-3H3,(H,26,29)(H3,25,27,30)/b24-16+/t14-,15+,19-,20-,21+/m1/s1.
What are the key properties of [(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea?
[(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea has a molecular weight of 421.46 g/mol, XLogP of 1.18, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,9R,10S)-4,5-dicyano-6-imino-9-(4-methoxyphenyl)-3-oxo-10-propan-2-yl-2,7-diazatricyclo[3.2.2.11,4]decan-7-yl]urea is sourced from PubChem (CID 99735050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).