1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylphenyl]methyl]-3-(1H-indazol-4-yl)urea

C23H27N5O — CID 16749567

IUPAC1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylphenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCc1cc(N2[C@@H]3CCC[C@H]2CC3)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C23H27N5O/c1-15-12-19(28-17-4-2-5-18(28)11-10-17)9-8-16(15)13-24-23(29)26-21-6-3-7-22-20(21)14-25-27-22/h3,6-9,12,14,17-18H,2,4-5,10-11,13H2,1H3,(H,25,27)(H2,24,26,29)/t17-,18+
InChIKeyGTCOWIJWIPCJKF-HDICACEKSA-N
MW389.50 g/mol
LogP4.71
Rot. Bonds4

About 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylphenyl]methyl]-3-(1H-indazol-4-yl)urea

1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylphenyl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 16749567) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylphenyl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylphenyl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID16749567
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylphenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCc1cc(N2[C@@H]3CCC[C@H]2CC3)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C23H27N5O/c1-15-12-19(28-17-4-2-5-18(28)11-10-17)9-8-16(15)13-24-23(29)26-21-6-3-7-22-20(21)14-25-27-22/h3,6-9,12,14,17-18H,2,4-5,10-11,13H2,1H3,(H,25,27)(H2,24,26,29)/t17-,18+
InChIKeyGTCOWIJWIPCJKF-HDICACEKSA-N
XLogP4.71
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylphenyl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylphenyl]methyl]-3-(1H-indazol-4-yl)urea (CID 16749567) is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylphenyl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylphenyl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylphenyl]methyl]-3-(1H-indazol-4-yl)urea is Cc1cc(N2[C@@H]3CCC[C@H]2CC3)ccc1CNC(=O)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylphenyl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is GTCOWIJWIPCJKF-HDICACEKSA-N. The full InChI is InChI=1S/C23H27N5O/c1-15-12-19(28-17-4-2-5-18(28)11-10-17)9-8-16(15)13-24-23(29)26-21-6-3-7-22-20(21)14-25-27-22/h3,6-9,12,14,17-18H,2,4-5,10-11,13H2,1H3,(H,25,27)(H2,24,26,29)/t17-,18+.
What are the key properties of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylphenyl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylphenyl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 389.50 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylphenyl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 16749567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).