(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]pyrrolidine-2-carboxamide;hydrochloride

C29H36ClN3O2 — CID 45264998

IUPAC(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C29H35N3O2.ClH/c30-23-15-11-20(12-16-23)19-31-29(34)27-10-5-17-32(27)28(33)18-26-24-8-3-1-6-21(24)13-14-22-7-2-4-9-25(22)26;/h1-4,6-9,13-14,20,23,26-27H,5,10-12,15-19,30H2,(H,31,34);1H/t20?,23?,27-;/m0./s1
InChIKeyMULQSHRYOISWOL-QPNGRYJLSA-N
MW494.08 g/mol
LogP4.74
Rot. Bonds5

About (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 45264998) has the molecular formula C29H36ClN3O2 and a molecular weight of 494.08 g/mol. Its IUPAC name is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID45264998
Molecular FormulaC29H36ClN3O2
Molecular Weight494.08 g/mol
Exact Mass493.25
IUPAC Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C29H35N3O2.ClH/c30-23-15-11-20(12-16-23)19-31-29(34)27-10-5-17-32(27)28(33)18-26-24-8-3-1-6-21(24)13-14-22-7-2-4-9-25(22)26;/h1-4,6-9,13-14,20,23,26-27H,5,10-12,15-19,30H2,(H,31,34);1H/t20?,23?,27-;/m0./s1
InChIKeyMULQSHRYOISWOL-QPNGRYJLSA-N
XLogP4.74
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.08
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]pyrrolidine-2-carboxamide;hydrochloride (CID 45264998) is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3C=Cc3ccccc32)CC1.
What is the InChIKey of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is MULQSHRYOISWOL-QPNGRYJLSA-N. The full InChI is InChI=1S/C29H35N3O2.ClH/c30-23-15-11-20(12-16-23)19-31-29(34)27-10-5-17-32(27)28(33)18-26-24-8-3-1-6-21(24)13-14-22-7-2-4-9-25(22)26;/h1-4,6-9,13-14,20,23,26-27H,5,10-12,15-19,30H2,(H,31,34);1H/t20?,23?,27-;/m0./s1.
What are the key properties of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 494.08 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 45264998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).