3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one

C33H27N5O8 — CID 10651533

IUPAC3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one
SMILESO=C(CCN1CC[C@]2(c3ccc([N+](=O)[O-])cc3)[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)CN2c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H27N5O8/c39-31(22-5-11-25(12-6-22)36(41)42)17-19-34-20-18-33(24-9-15-27(16-10-24)38(45)46)28(21-35(33)30-4-2-1-3-29(30)34)32(40)23-7-13-26(14-8-23)37(43)44/h1-16,28H,17-21H2/t28-,33-/m0/s1
InChIKeyLJMMHGPVHNVBAV-UVMMSNCQSA-N
MW621.61 g/mol
LogP6.11
Rot. Bonds10

About 3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one

3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one (PubChem CID 10651533) has the molecular formula C33H27N5O8 and a molecular weight of 621.61 g/mol. Its IUPAC name is 3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one
PubChem CID10651533
Molecular FormulaC33H27N5O8
Molecular Weight621.61 g/mol
Exact Mass621.19
IUPAC Name3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one
SMILESO=C(CCN1CC[C@]2(c3ccc([N+](=O)[O-])cc3)[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)CN2c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H27N5O8/c39-31(22-5-11-25(12-6-22)36(41)42)17-19-34-20-18-33(24-9-15-27(16-10-24)38(45)46)28(21-35(33)30-4-2-1-3-29(30)34)32(40)23-7-13-26(14-8-23)37(43)44/h1-16,28H,17-21H2/t28-,33-/m0/s1
InChIKeyLJMMHGPVHNVBAV-UVMMSNCQSA-N
XLogP6.11
TPSA170.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.61
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one
CID 639980
1-(4-nitrophenyl)-4-(3-oxo-3-phenylpropyl)piperazine-2,3-dione
CID 166175260
1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 93213304
3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 67702925
3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 2427527
3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one
CID 10118742
3-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 10116422
(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 6927066
3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 10161778
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3763167
3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride
CID 10161777
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CID 103535597

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one?
The IUPAC name of 3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one (CID 10651533) is 3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one?
The canonical SMILES for 3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one is O=C(CCN1CC[C@]2(c3ccc([N+](=O)[O-])cc3)[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)CN2c2ccccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one?
The InChIKey is LJMMHGPVHNVBAV-UVMMSNCQSA-N. The full InChI is InChI=1S/C33H27N5O8/c39-31(22-5-11-25(12-6-22)36(41)42)17-19-34-20-18-33(24-9-15-27(16-10-24)38(45)46)28(21-35(33)30-4-2-1-3-29(30)34)32(40)23-7-13-26(14-8-23)37(43)44/h1-16,28H,17-21H2/t28-,33-/m0/s1.
What are the key properties of 3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one?
3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one has a molecular weight of 621.61 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 10651533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).