(2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid

C26H24N2O2 — CID 95549387

IUPAC(2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2ccc3c(c2)C2c4ccccc4C3c3ccccc32)CCN1
InChIInChI=1S/C26H24N2O2/c29-26(30)23-15-28(12-11-27-23)14-16-9-10-21-22(13-16)25-19-7-3-1-5-17(19)24(21)18-6-2-4-8-20(18)25/h1-10,13,23-25,27H,11-12,14-15H2,(H,29,30)/t23-,24?,25?/m1/s1
InChIKeyRSOQGVNJSRSQNS-CZUALIRWSA-N
MW396.49 g/mol
LogP3.53
Rot. Bonds3

About (2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid

(2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid (PubChem CID 95549387) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid
PubChem CID95549387
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name(2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2ccc3c(c2)C2c4ccccc4C3c3ccccc32)CCN1
InChIInChI=1S/C26H24N2O2/c29-26(30)23-15-28(12-11-27-23)14-16-9-10-21-22(13-16)25-19-7-3-1-5-17(19)24(21)18-6-2-4-8-20(18)25/h1-10,13,23-25,27H,11-12,14-15H2,(H,29,30)/t23-,24?,25?/m1/s1
InChIKeyRSOQGVNJSRSQNS-CZUALIRWSA-N
XLogP3.53
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid (CID 95549387) is (2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid is O=C(O)[C@H]1CN(Cc2ccc3c(c2)C2c4ccccc4C3c3ccccc32)CCN1.
What is the InChIKey of (2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid?
The InChIKey is RSOQGVNJSRSQNS-CZUALIRWSA-N. The full InChI is InChI=1S/C26H24N2O2/c29-26(30)23-15-28(12-11-27-23)14-16-9-10-21-22(13-16)25-19-7-3-1-5-17(19)24(21)18-6-2-4-8-20(18)25/h1-10,13,23-25,27H,11-12,14-15H2,(H,29,30)/t23-,24?,25?/m1/s1.
What are the key properties of (2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid?
(2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid has a molecular weight of 396.49 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 95549387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).