1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea

C24H27N7O3 — CID 3220717

IUPAC1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H27N7O3/c32-24(25-17-4-2-1-3-5-17)26-18-11-19-7-8-20(12-18)30(19)14-23-27-28-29-31(23)13-16-6-9-21-22(10-16)34-15-33-21/h1-6,9-10,18-20H,7-8,11-15H2,(H2,25,26,32)
InChIKeyOXURZZJJFNIHHM-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.77
Rot. Bonds6

About 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea

1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea (PubChem CID 3220717) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea
PubChem CID3220717
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H27N7O3/c32-24(25-17-4-2-1-3-5-17)26-18-11-19-7-8-20(12-18)30(19)14-23-27-28-29-31(23)13-16-6-9-21-22(10-16)34-15-33-21/h1-6,9-10,18-20H,7-8,11-15H2,(H2,25,26,32)
InChIKeyOXURZZJJFNIHHM-UHFFFAOYSA-N
XLogP2.77
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-pyrrolidin-1-yl-methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 647230
3-{[Benzo[1,3]dioxol-5-ylmethyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 647593
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine
CID 648059
3-{[Benzo[1,3]dioxol-5-ylmethyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6,8-dimethyl-1H-quinolin-2-one
CID 649320
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-propyl]-4-(4-methoxy-phenyl)-piperazine
CID 649584
3-[[1-(1,3-benzodioxol-5-ylmethyl)-5-tetrazolyl]-(1-pyrrolidinyl)methyl]-8-methyl-1H-quinolin-2-one
CID 654044
6-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-N-phenyl-1,3,5-triazine-2,4-diamine
CID 667103
1-[8-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-ylmethyl)-8-aza-bicyclo[3.2.1]oct-3-yl]-3-cyclohexyl-urea
CID 3220716
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-3-(3-methoxy-phenyl)-urea
CID 3221044
3-[(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-piperidin-1-yl-methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 649395
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-3-(4-fluoro-phenyl)-urea
CID 644508
3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyl-5-tetrazolyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 646027

Frequently Asked Questions

What is the IUPAC name of 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea?
The IUPAC name of 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea (CID 3220717) is 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea?
The canonical SMILES for 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea?
The InChIKey is OXURZZJJFNIHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c32-24(25-17-4-2-1-3-5-17)26-18-11-19-7-8-20(12-18)30(19)14-23-27-28-29-31(23)13-16-6-9-21-22(10-16)34-15-33-21/h1-6,9-10,18-20H,7-8,11-15H2,(H2,25,26,32).
What are the key properties of 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea?
1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea has a molecular weight of 461.53 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea is sourced from PubChem (CID 3220717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).