9-(dimethylamino)-27-nitro-12-phenyl-5-oxa-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione

C34H22N4O5 — CID 165019667

IUPAC9-(dimethylamino)-27-nitro-12-phenyl-5-oxa-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione
SMILESCN(C)c1ccc2c(c1)N(c1ccccc1)c1cc3c(=O)c4cccc5c(=O)c6cccc([N+](=O)[O-])c6n(c3cc1O2)c45
InChIInChI=1S/C34H22N4O5/c1-35(2)20-14-15-29-27(16-20)36(19-8-4-3-5-9-19)28-17-24-26(18-30(28)43-29)37-31-21(10-6-11-22(31)34(24)40)33(39)23-12-7-13-25(32(23)37)38(41)42/h3-18H,1-2H3
InChIKeyPDRCSUDYDJNRRF-UHFFFAOYSA-N
MW566.57 g/mol
LogP7.11
Rot. Bonds3

About 9-(dimethylamino)-27-nitro-12-phenyl-5-oxa-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione

9-(dimethylamino)-27-nitro-12-phenyl-5-oxa-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione (PubChem CID 165019667) has the molecular formula C34H22N4O5 and a molecular weight of 566.57 g/mol. Its IUPAC name is 9-(dimethylamino)-27-nitro-12-phenyl-5-oxa-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione.

Molecular Properties

Compound Name9-(dimethylamino)-27-nitro-12-phenyl-5-oxa-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione
PubChem CID165019667
Molecular FormulaC34H22N4O5
Molecular Weight566.57 g/mol
Exact Mass566.16
IUPAC Name9-(dimethylamino)-27-nitro-12-phenyl-5-oxa-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione
SMILESCN(C)c1ccc2c(c1)N(c1ccccc1)c1cc3c(=O)c4cccc5c(=O)c6cccc([N+](=O)[O-])c6n(c3cc1O2)c45
InChIInChI=1S/C34H22N4O5/c1-35(2)20-14-15-29-27(16-20)36(19-8-4-3-5-9-19)28-17-24-26(18-30(28)43-29)37-31-21(10-6-11-22(31)34(24)40)33(39)23-12-7-13-25(32(23)37)38(41)42/h3-18H,1-2H3
InChIKeyPDRCSUDYDJNRRF-UHFFFAOYSA-N
XLogP7.11
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.57
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(dimethylamino)-27-nitro-12-phenyl-5-oxa-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione?
The IUPAC name of 9-(dimethylamino)-27-nitro-12-phenyl-5-oxa-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione (CID 165019667) is 9-(dimethylamino)-27-nitro-12-phenyl-5-oxa-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione.
What is the SMILES notation for 9-(dimethylamino)-27-nitro-12-phenyl-5-oxa-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione?
The canonical SMILES for 9-(dimethylamino)-27-nitro-12-phenyl-5-oxa-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione is CN(C)c1ccc2c(c1)N(c1ccccc1)c1cc3c(=O)c4cccc5c(=O)c6cccc([N+](=O)[O-])c6n(c3cc1O2)c45.
What is the InChIKey of 9-(dimethylamino)-27-nitro-12-phenyl-5-oxa-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione?
The InChIKey is PDRCSUDYDJNRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4O5/c1-35(2)20-14-15-29-27(16-20)36(19-8-4-3-5-9-19)28-17-24-26(18-30(28)43-29)37-31-21(10-6-11-22(31)34(24)40)33(39)23-12-7-13-25(32(23)37)38(41)42/h3-18H,1-2H3.
What are the key properties of 9-(dimethylamino)-27-nitro-12-phenyl-5-oxa-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione?
9-(dimethylamino)-27-nitro-12-phenyl-5-oxa-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione has a molecular weight of 566.57 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(dimethylamino)-27-nitro-12-phenyl-5-oxa-1,12-diazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23(28),24,26-dodecaene-16,22-dione is sourced from PubChem (CID 165019667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).