N-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide

C43H34N2O — CID 135026758

IUPACN-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide
SMILESO=C(N[C@H](c1ccccc1)[C@@H](c1ccccc1)N1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)c1ccccc1
InChIInChI=1S/C43H34N2O/c46-43(34-20-8-3-9-21-34)44-41(32-16-4-1-5-17-32)42(33-18-6-2-7-19-33)45-28-35-26-24-30-14-10-12-22-37(30)39(35)40-36(29-45)27-25-31-15-11-13-23-38(31)40/h1-27,41-42H,28-29H2,(H,44,46)/t41-,42-/m1/s1
InChIKeyLCJNZMKIOVYIMN-NCRNUEESSA-N
MW594.76 g/mol
LogP9.89
Rot. Bonds6

About N-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide

N-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide (PubChem CID 135026758) has the molecular formula C43H34N2O and a molecular weight of 594.76 g/mol. Its IUPAC name is N-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide
PubChem CID135026758
Molecular FormulaC43H34N2O
Molecular Weight594.76 g/mol
Exact Mass594.27
IUPAC NameN-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide
SMILESO=C(N[C@H](c1ccccc1)[C@@H](c1ccccc1)N1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)c1ccccc1
InChIInChI=1S/C43H34N2O/c46-43(34-20-8-3-9-21-34)44-41(32-16-4-1-5-17-32)42(33-18-6-2-7-19-33)45-28-35-26-24-30-14-10-12-22-37(30)39(35)40-36(29-45)27-25-31-15-11-13-23-38(31)40/h1-27,41-42H,28-29H2,(H,44,46)/t41-,42-/m1/s1
InChIKeyLCJNZMKIOVYIMN-NCRNUEESSA-N
XLogP9.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide with MolForge

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Related Compounds

N-(2,3-dihydroxy-1-phenylpropyl)benzamide
CID 14650575
N-[(1S,2R)-2-hydroxy-1-phenylpropyl]benzamide
CID 6934600
1-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-methylpropan-2-ol
CID 101121823
3-benzamido-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 175045736
N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]benzamide
CID 11587624
pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 2801713
(2S,3R)-3-benzamido-2-hydroxy-3-phenylpropanethioic S-acid
CID 18660976
N-(2-hydroxy-3-oxo-1-phenylbutyl)benzamide
CID 71218694
N-(1,2-diphenylpent-4-enyl)benzamide
CID 2794125
N-[(2-hydroxynaphthalen-1-yl)-(4-phenylphenyl)methyl]benzamide
CID 139235353
4-methyl-N-[(1S)-2-methyl-1-phenylpropyl]benzamide
CID 9050629
N-[(1S,2R)-2-hydroxy-1-phenylbut-3-enyl]benzamide
CID 57161994

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide?
The IUPAC name of N-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide (CID 135026758) is N-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide.
What is the SMILES notation for N-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide?
The canonical SMILES for N-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide is O=C(N[C@H](c1ccccc1)[C@@H](c1ccccc1)N1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)c1ccccc1.
What is the InChIKey of N-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide?
The InChIKey is LCJNZMKIOVYIMN-NCRNUEESSA-N. The full InChI is InChI=1S/C43H34N2O/c46-43(34-20-8-3-9-21-34)44-41(32-16-4-1-5-17-32)42(33-18-6-2-7-19-33)45-28-35-26-24-30-14-10-12-22-37(30)39(35)40-36(29-45)27-25-31-15-11-13-23-38(31)40/h1-27,41-42H,28-29H2,(H,44,46)/t41-,42-/m1/s1.
What are the key properties of N-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide?
N-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide has a molecular weight of 594.76 g/mol, XLogP of 9.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]benzamide is sourced from PubChem (CID 135026758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).