(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

C32H39N7O5 — CID 169418542

IUPAC(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
SMILESCC(C)[C@H]1NC(=O)c2cncc(c2)CCCNC(=O)CN(C(=O)c2n[nH]c3c2COCC3)C[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C32H39N7O5/c1-20(2)28-31(42)35-24(14-21-7-4-3-5-8-21)17-39(32(43)29-25-19-44-12-10-26(25)37-38-29)18-27(40)34-11-6-9-22-13-23(16-33-15-22)30(41)36-28/h3-5,7-8,13,15-16,20,24,28H,6,9-12,14,17-19H2,1-2H3,(H,34,40)(H,35,42)(H,36,41)(H,37,38)/t24-,28-/m1/s1
InChIKeyLNJXPKKVKNDWAD-UFHPHHKVSA-N
MW601.71 g/mol
LogP1.56
Rot. Bonds4

About (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

(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 (PubChem CID 169418542) has the molecular formula C32H39N7O5 and a molecular weight of 601.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169418542
Molecular FormulaC32H39N7O5
Molecular Weight601.71 g/mol
Exact Mass601.30
IUPAC Name(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
SMILESCC(C)[C@H]1NC(=O)c2cncc(c2)CCCNC(=O)CN(C(=O)c2n[nH]c3c2COCC3)C[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C32H39N7O5/c1-20(2)28-31(42)35-24(14-21-7-4-3-5-8-21)17-39(32(43)29-25-19-44-12-10-26(25)37-38-29)18-27(40)34-11-6-9-22-13-23(16-33-15-22)30(41)36-28/h3-5,7-8,13,15-16,20,24,28H,6,9-12,14,17-19H2,1-2H3,(H,34,40)(H,35,42)(H,36,41)(H,37,38)/t24-,28-/m1/s1
InChIKeyLNJXPKKVKNDWAD-UFHPHHKVSA-N
XLogP1.56
TPSA158.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.71
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 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)-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-[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
(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
(16S,19R)-16-benzyl-19-propan-2-yl-11-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione
CID 131918041
(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
CID 135091715
(4S,18S)-18-benzyl-4-propan-2-yl-14-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione
CID 138809197
(3S,9S,12S,15R)-9-benzyl-7-[3-(dimethylamino)benzoyl]-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135110543
(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-(pyridine-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135116865
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-13-(pyrazine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135101698
(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135090047
[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 170509843

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1NC(=O)c2cncc(c2)CCCNC(=O)CN(C(=O)c2n[nH]c3c2COCC3)C[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is LNJXPKKVKNDWAD-UFHPHHKVSA-N. The full InChI is InChI=1S/C32H39N7O5/c1-20(2)28-31(42)35-24(14-21-7-4-3-5-8-21)17-39(32(43)29-25-19-44-12-10-26(25)37-38-29)18-27(40)34-11-6-9-22-13-23(16-33-15-22)30(41)36-28/h3-5,7-8,13,15-16,20,24,28H,6,9-12,14,17-19H2,1-2H3,(H,34,40)(H,35,42)(H,36,41)(H,37,38)/t24-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 601.71 g/mol, XLogP of 1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169418542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).