1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

C21H37N5O — CID 126449363

IUPAC1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
SMILESCC(C)CN1CCCC[C@@H]1CCNC(=O)N(C)Cc1n[nH]c2c1CCCC2
InChIInChI=1S/C21H37N5O/c1-16(2)14-26-13-7-6-8-17(26)11-12-22-21(27)25(3)15-20-18-9-4-5-10-19(18)23-24-20/h16-17H,4-15H2,1-3H3,(H,22,27)(H,23,24)/t17-/m1/s1
InChIKeyGFMWDVIWZWAHTI-QGZVFWFLSA-N
MW375.56 g/mol
LogP3.33
Rot. Bonds7

About 1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea (PubChem CID 126449363) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
PubChem CID126449363
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
SMILESCC(C)CN1CCCC[C@@H]1CCNC(=O)N(C)Cc1n[nH]c2c1CCCC2
InChIInChI=1S/C21H37N5O/c1-16(2)14-26-13-7-6-8-17(26)11-12-22-21(27)25(3)15-20-18-9-4-5-10-19(18)23-24-20/h16-17H,4-15H2,1-3H3,(H,22,27)(H,23,24)/t17-/m1/s1
InChIKeyGFMWDVIWZWAHTI-QGZVFWFLSA-N
XLogP3.33
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea?
The IUPAC name of 1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea (CID 126449363) is 1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea is CC(C)CN1CCCC[C@@H]1CCNC(=O)N(C)Cc1n[nH]c2c1CCCC2.
What is the InChIKey of 1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea?
The InChIKey is GFMWDVIWZWAHTI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H37N5O/c1-16(2)14-26-13-7-6-8-17(26)11-12-22-21(27)25(3)15-20-18-9-4-5-10-19(18)23-24-20/h16-17H,4-15H2,1-3H3,(H,22,27)(H,23,24)/t17-/m1/s1.
What are the key properties of 1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea?
1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea has a molecular weight of 375.56 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea is sourced from PubChem (CID 126449363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).