N-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide

C26H20N6O9 — CID 23661307

IUPACN-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide
SMILESCC(=O)Nc1cc2c(cc1[N+](=O)[O-])[C@H]1c3cc(NC(C)=O)c([N+](=O)[O-])cc3[C@@H]2c2c1ccc([N+](=O)[O-])c2NC(C)=O
InChIInChI=1S/C26H20N6O9/c1-10(33)27-18-6-14-17(9-22(18)32(40)41)24-15-7-19(28-11(2)34)21(31(38)39)8-16(15)23(14)13-4-5-20(30(36)37)26(25(13)24)29-12(3)35/h4-9,23-24H,1-3H3,(H,27,33)(H,28,34)(H,29,35)/t23-,24-/m1/s1
InChIKeyKBIWYPLHOUGYKA-DNQXCXABSA-N
MW560.48 g/mol
LogP4.27
Rot. Bonds6

About N-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide

N-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide (PubChem CID 23661307) has the molecular formula C26H20N6O9 and a molecular weight of 560.48 g/mol. Its IUPAC name is N-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide.

Molecular Properties

Compound NameN-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide
PubChem CID23661307
Molecular FormulaC26H20N6O9
Molecular Weight560.48 g/mol
Exact Mass560.13
IUPAC NameN-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide
SMILESCC(=O)Nc1cc2c(cc1[N+](=O)[O-])[C@H]1c3cc(NC(C)=O)c([N+](=O)[O-])cc3[C@@H]2c2c1ccc([N+](=O)[O-])c2NC(C)=O
InChIInChI=1S/C26H20N6O9/c1-10(33)27-18-6-14-17(9-22(18)32(40)41)24-15-7-19(28-11(2)34)21(31(38)39)8-16(15)23(14)13-4-5-20(30(36)37)26(25(13)24)29-12(3)35/h4-9,23-24H,1-3H3,(H,27,33)(H,28,34)(H,29,35)/t23-,24-/m1/s1
InChIKeyKBIWYPLHOUGYKA-DNQXCXABSA-N
XLogP4.27
TPSA216.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.48
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide with MolForge

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Related Compounds

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CID 142761150
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CID 45074590
N-(2-bromo-3-nitrophenyl)acetamide
CID 68518148
N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide
CID 5485377
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CID 3623732
3-(4-acetamido-3-nitrophenyl)prop-2-enamide
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N-(4-chloro-5-ethyl-2-nitrophenyl)acetamide
CID 119091094

Frequently Asked Questions

What is the IUPAC name of N-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide?
The IUPAC name of N-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide (CID 23661307) is N-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide.
What is the SMILES notation for N-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide?
The canonical SMILES for N-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide is CC(=O)Nc1cc2c(cc1[N+](=O)[O-])[C@H]1c3cc(NC(C)=O)c([N+](=O)[O-])cc3[C@@H]2c2c1ccc([N+](=O)[O-])c2NC(C)=O.
What is the InChIKey of N-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide?
The InChIKey is KBIWYPLHOUGYKA-DNQXCXABSA-N. The full InChI is InChI=1S/C26H20N6O9/c1-10(33)27-18-6-14-17(9-22(18)32(40)41)24-15-7-19(28-11(2)34)21(31(38)39)8-16(15)23(14)13-4-5-20(30(36)37)26(25(13)24)29-12(3)35/h4-9,23-24H,1-3H3,(H,27,33)(H,28,34)(H,29,35)/t23-,24-/m1/s1.
What are the key properties of N-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide?
N-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide has a molecular weight of 560.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,8R)-10,18-diacetamido-5,11,17-trinitro-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaenyl]acetamide is sourced from PubChem (CID 23661307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).