(4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione

C36H41N7O5 — CID 169412197

IUPAC(4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
SMILESCOc1cccc(-c2[nH]ncc2C(=O)N2CC(=O)NCCCc3cncc(c3)C(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc3ccccc3)C2)c1
InChIInChI=1S/C36H41N7O5/c1-23(2)32-35(46)40-28(16-24-9-5-4-6-10-24)21-43(36(47)30-20-39-42-33(30)26-12-7-13-29(17-26)48-3)22-31(44)38-14-8-11-25-15-27(19-37-18-25)34(45)41-32/h4-7,9-10,12-13,15,17-20,23,28,32H,8,11,14,16,21-22H2,1-3H3,(H,38,44)(H,39,42)(H,40,46)(H,41,45)/t28-,32-/m1/s1
InChIKeySQNHXKAWAOQMQR-AKGWNBJDSA-N
MW651.77 g/mol
LogP3.17
Rot. Bonds6

About (4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione

(4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione (PubChem CID 169412197) has the molecular formula C36H41N7O5 and a molecular weight of 651.77 g/mol. Its IUPAC name is (4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione.

Molecular Properties

Compound Name(4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
PubChem CID169412197
Molecular FormulaC36H41N7O5
Molecular Weight651.77 g/mol
Exact Mass651.32
IUPAC Name(4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
SMILESCOc1cccc(-c2[nH]ncc2C(=O)N2CC(=O)NCCCc3cncc(c3)C(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc3ccccc3)C2)c1
InChIInChI=1S/C36H41N7O5/c1-23(2)32-35(46)40-28(16-24-9-5-4-6-10-24)21-43(36(47)30-20-39-42-33(30)26-12-7-13-29(17-26)48-3)22-31(44)38-14-8-11-25-15-27(19-37-18-25)34(45)41-32/h4-7,9-10,12-13,15,17-20,23,28,32H,8,11,14,16,21-22H2,1-3H3,(H,38,44)(H,39,42)(H,40,46)(H,41,45)/t28-,32-/m1/s1
InChIKeySQNHXKAWAOQMQR-AKGWNBJDSA-N
XLogP3.17
TPSA158.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.77
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione with MolForge

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Related Compounds

(4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
CID 169418211
(4R,7R)-7-benzyl-4-propan-2-yl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
CID 169418542
(4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
CID 171699573
(4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
CID 169411281
4-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazole-4-carbonyl]piperazin-2-one
CID 126766706
4-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperazine-2-carboxylic acid
CID 56877528
(4-aminopiperidin-1-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 139023916
[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-[(2S)-2-(2-phenylethyl)morpholin-4-yl]methanone
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[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
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[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 70780400
(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-(pyridine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione?
The IUPAC name of (4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione (CID 169412197) is (4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione.
What is the SMILES notation for (4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione?
The canonical SMILES for (4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione is COc1cccc(-c2[nH]ncc2C(=O)N2CC(=O)NCCCc3cncc(c3)C(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc3ccccc3)C2)c1.
What is the InChIKey of (4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione?
The InChIKey is SQNHXKAWAOQMQR-AKGWNBJDSA-N. The full InChI is InChI=1S/C36H41N7O5/c1-23(2)32-35(46)40-28(16-24-9-5-4-6-10-24)21-43(36(47)30-20-39-42-33(30)26-12-7-13-29(17-26)48-3)22-31(44)38-14-8-11-25-15-27(19-37-18-25)34(45)41-32/h4-7,9-10,12-13,15,17-20,23,28,32H,8,11,14,16,21-22H2,1-3H3,(H,38,44)(H,39,42)(H,40,46)(H,41,45)/t28-,32-/m1/s1.
What are the key properties of (4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione?
(4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione has a molecular weight of 651.77 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-7-benzyl-9-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione is sourced from PubChem (CID 169412197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).