16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one

C28H31N5O6 — CID 170004454

IUPAC16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
SMILESCC1CCNC(=O)c2ccc(c([N+](=O)[O-])c2)-c2ccnc(n2)Nc2ccc(OC3CCCOC3)c(c2)COC1
InChIInChI=1S/C28H31N5O6/c1-18-8-10-29-27(34)19-4-6-23(25(14-19)33(35)36)24-9-11-30-28(32-24)31-21-5-7-26(20(13-21)16-38-15-18)39-22-3-2-12-37-17-22/h4-7,9,11,13-14,18,22H,2-3,8,10,12,15-17H2,1H3,(H,29,34)(H,30,31,32)
InChIKeyDBTGOMLENWOEMD-UHFFFAOYSA-N
MW533.59 g/mol
LogP4.64
Rot. Bonds3

About 16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one

16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one (PubChem CID 170004454) has the molecular formula C28H31N5O6 and a molecular weight of 533.59 g/mol. Its IUPAC name is 16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one.

Molecular Properties

Compound Name16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
PubChem CID170004454
Molecular FormulaC28H31N5O6
Molecular Weight533.59 g/mol
Exact Mass533.23
IUPAC Name16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
SMILESCC1CCNC(=O)c2ccc(c([N+](=O)[O-])c2)-c2ccnc(n2)Nc2ccc(OC3CCCOC3)c(c2)COC1
InChIInChI=1S/C28H31N5O6/c1-18-8-10-29-27(34)19-4-6-23(25(14-19)33(35)36)24-9-11-30-28(32-24)31-21-5-7-26(20(13-21)16-38-15-18)39-22-3-2-12-37-17-22/h4-7,9,11,13-14,18,22H,2-3,8,10,12,15-17H2,1H3,(H,29,34)(H,30,31,32)
InChIKeyDBTGOMLENWOEMD-UHFFFAOYSA-N
XLogP4.64
TPSA137.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 54.64
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
The IUPAC name of 16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one (CID 170004454) is 16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one.
What is the SMILES notation for 16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
The canonical SMILES for 16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one is CC1CCNC(=O)c2ccc(c([N+](=O)[O-])c2)-c2ccnc(n2)Nc2ccc(OC3CCCOC3)c(c2)COC1.
What is the InChIKey of 16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
The InChIKey is DBTGOMLENWOEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O6/c1-18-8-10-29-27(34)19-4-6-23(25(14-19)33(35)36)24-9-11-30-28(32-24)31-21-5-7-26(20(13-21)16-38-15-18)39-22-3-2-12-37-17-22/h4-7,9,11,13-14,18,22H,2-3,8,10,12,15-17H2,1H3,(H,29,34)(H,30,31,32).
What are the key properties of 16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one has a molecular weight of 533.59 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one is sourced from PubChem (CID 170004454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).