1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea

C22H30N4O2 — CID 164629950

IUPAC1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea
SMILESCn1cc([C@H]2OCC[C@@H]2CNC(=O)NCC2CCc3ccccc3CC2)cn1
InChIInChI=1S/C22H30N4O2/c1-26-15-20(14-25-26)21-19(10-11-28-21)13-24-22(27)23-12-16-6-8-17-4-2-3-5-18(17)9-7-16/h2-5,14-16,19,21H,6-13H2,1H3,(H2,23,24,27)/t19-,21+/m1/s1
InChIKeyRVVBTOYWRBPFRM-CTNGQTDRSA-N
MW382.51 g/mol
LogP2.99
Rot. Bonds5

About 1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea

1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea (PubChem CID 164629950) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea.

Molecular Properties

Compound Name1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea
PubChem CID164629950
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea
SMILESCn1cc([C@H]2OCC[C@@H]2CNC(=O)NCC2CCc3ccccc3CC2)cn1
InChIInChI=1S/C22H30N4O2/c1-26-15-20(14-25-26)21-19(10-11-28-21)13-24-22(27)23-12-16-6-8-17-4-2-3-5-18(17)9-7-16/h2-5,14-16,19,21H,6-13H2,1H3,(H2,23,24,27)/t19-,21+/m1/s1
InChIKeyRVVBTOYWRBPFRM-CTNGQTDRSA-N
XLogP2.99
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea?
The IUPAC name of 1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea (CID 164629950) is 1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea.
What is the SMILES notation for 1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea?
The canonical SMILES for 1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea is Cn1cc([C@H]2OCC[C@@H]2CNC(=O)NCC2CCc3ccccc3CC2)cn1.
What is the InChIKey of 1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea?
The InChIKey is RVVBTOYWRBPFRM-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-26-15-20(14-25-26)21-19(10-11-28-21)13-24-22(27)23-12-16-6-8-17-4-2-3-5-18(17)9-7-16/h2-5,14-16,19,21H,6-13H2,1H3,(H2,23,24,27)/t19-,21+/m1/s1.
What are the key properties of 1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea?
1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea has a molecular weight of 382.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea is sourced from PubChem (CID 164629950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).