1-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylurea

C24H23N7O — CID 67527495

IUPAC1-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylurea
SMILESCNc1nc2[nH]c(-c3cccc(CNC(=O)Nc4ccccc4)c3)cc2c2c1ncn2C
InChIInChI=1S/C24H23N7O/c1-25-23-20-21(31(2)14-27-20)18-12-19(29-22(18)30-23)16-8-6-7-15(11-16)13-26-24(32)28-17-9-4-3-5-10-17/h3-12,14H,13H2,1-2H3,(H2,25,29,30)(H2,26,28,32)
InChIKeyFZZQETMMJOTXKC-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.48
Rot. Bonds5

About 1-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylurea

1-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylurea (PubChem CID 67527495) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylurea
PubChem CID67527495
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name1-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylurea
SMILESCNc1nc2[nH]c(-c3cccc(CNC(=O)Nc4ccccc4)c3)cc2c2c1ncn2C
InChIInChI=1S/C24H23N7O/c1-25-23-20-21(31(2)14-27-20)18-12-19(29-22(18)30-23)16-8-6-7-15(11-16)13-26-24(32)28-17-9-4-3-5-10-17/h3-12,14H,13H2,1-2H3,(H2,25,29,30)(H2,26,28,32)
InChIKeyFZZQETMMJOTXKC-UHFFFAOYSA-N
XLogP4.48
TPSA99.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylurea?
The IUPAC name of 1-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylurea (CID 67527495) is 1-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylurea is CNc1nc2[nH]c(-c3cccc(CNC(=O)Nc4ccccc4)c3)cc2c2c1ncn2C.
What is the InChIKey of 1-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylurea?
The InChIKey is FZZQETMMJOTXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O/c1-25-23-20-21(31(2)14-27-20)18-12-19(29-22(18)30-23)16-8-6-7-15(11-16)13-26-24(32)28-17-9-4-3-5-10-17/h3-12,14H,13H2,1-2H3,(H2,25,29,30)(H2,26,28,32).
What are the key properties of 1-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylurea?
1-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylurea has a molecular weight of 425.50 g/mol, XLogP of 4.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylurea is sourced from PubChem (CID 67527495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).