(2R,3R)-N-(9,9-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl)-2-(1H-pyrazol-5-yl)oxolan-3-amine

C20H27N3O — CID 167987751

IUPAC(2R,3R)-N-(9,9-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl)-2-(1H-pyrazol-5-yl)oxolan-3-amine
SMILESCC1(C)CCC(N[C@@H]2CCO[C@H]2c2ccn[nH]2)Cc2ccccc21
InChIInChI=1S/C20H27N3O/c1-20(2)10-7-15(13-14-5-3-4-6-16(14)20)22-17-9-12-24-19(17)18-8-11-21-23-18/h3-6,8,11,15,17,19,22H,7,9-10,12-13H2,1-2H3,(H,21,23)/t15?,17-,19-/m1/s1
InChIKeyZIMCWSZVVVMOSC-GERZZCHPSA-N
MW325.46 g/mol
LogP3.51
Rot. Bonds3

About (2R,3R)-N-(9,9-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl)-2-(1H-pyrazol-5-yl)oxolan-3-amine

(2R,3R)-N-(9,9-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl)-2-(1H-pyrazol-5-yl)oxolan-3-amine (PubChem CID 167987751) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is (2R,3R)-N-(9,9-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl)-2-(1H-pyrazol-5-yl)oxolan-3-amine.

Molecular Properties

Compound Name(2R,3R)-N-(9,9-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl)-2-(1H-pyrazol-5-yl)oxolan-3-amine
PubChem CID167987751
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name(2R,3R)-N-(9,9-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl)-2-(1H-pyrazol-5-yl)oxolan-3-amine
SMILESCC1(C)CCC(N[C@@H]2CCO[C@H]2c2ccn[nH]2)Cc2ccccc21
InChIInChI=1S/C20H27N3O/c1-20(2)10-7-15(13-14-5-3-4-6-16(14)20)22-17-9-12-24-19(17)18-8-11-21-23-18/h3-6,8,11,15,17,19,22H,7,9-10,12-13H2,1-2H3,(H,21,23)/t15?,17-,19-/m1/s1
InChIKeyZIMCWSZVVVMOSC-GERZZCHPSA-N
XLogP3.51
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-(9,9-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl)-2-(1H-pyrazol-5-yl)oxolan-3-amine?
The IUPAC name of (2R,3R)-N-(9,9-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl)-2-(1H-pyrazol-5-yl)oxolan-3-amine (CID 167987751) is (2R,3R)-N-(9,9-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl)-2-(1H-pyrazol-5-yl)oxolan-3-amine.
What is the SMILES notation for (2R,3R)-N-(9,9-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl)-2-(1H-pyrazol-5-yl)oxolan-3-amine?
The canonical SMILES for (2R,3R)-N-(9,9-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl)-2-(1H-pyrazol-5-yl)oxolan-3-amine is CC1(C)CCC(N[C@@H]2CCO[C@H]2c2ccn[nH]2)Cc2ccccc21.
What is the InChIKey of (2R,3R)-N-(9,9-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl)-2-(1H-pyrazol-5-yl)oxolan-3-amine?
The InChIKey is ZIMCWSZVVVMOSC-GERZZCHPSA-N. The full InChI is InChI=1S/C20H27N3O/c1-20(2)10-7-15(13-14-5-3-4-6-16(14)20)22-17-9-12-24-19(17)18-8-11-21-23-18/h3-6,8,11,15,17,19,22H,7,9-10,12-13H2,1-2H3,(H,21,23)/t15?,17-,19-/m1/s1.
What are the key properties of (2R,3R)-N-(9,9-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl)-2-(1H-pyrazol-5-yl)oxolan-3-amine?
(2R,3R)-N-(9,9-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl)-2-(1H-pyrazol-5-yl)oxolan-3-amine has a molecular weight of 325.46 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-(9,9-dimethyl-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl)-2-(1H-pyrazol-5-yl)oxolan-3-amine is sourced from PubChem (CID 167987751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).