15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione

C29H19NO2 — CID 70798463

IUPAC15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione
SMILESCC1(C)c2cc3c(cc2-c2cc4[nH]c5ccccc5c4cc21)C(=O)c1ccccc1C3=O
InChIInChI=1S/C29H19NO2/c1-29(2)23-12-20-15-7-5-6-10-25(15)30-26(20)14-19(23)18-11-21-22(13-24(18)29)28(32)17-9-4-3-8-16(17)27(21)31/h3-14,30H,1-2H3
InChIKeyKZFKYMFKHVFZQT-UHFFFAOYSA-N
MW413.48 g/mol
LogP6.40
Rot. Bonds

About 15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione

15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione (PubChem CID 70798463) has the molecular formula C29H19NO2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione.

Molecular Properties

Compound Name15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione
PubChem CID70798463
Molecular FormulaC29H19NO2
Molecular Weight413.48 g/mol
Exact Mass413.14
IUPAC Name15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione
SMILESCC1(C)c2cc3c(cc2-c2cc4[nH]c5ccccc5c4cc21)C(=O)c1ccccc1C3=O
InChIInChI=1S/C29H19NO2/c1-29(2)23-12-20-15-7-5-6-10-25(15)30-26(20)14-19(23)18-11-21-22(13-24(18)29)28(32)17-9-4-3-8-16(17)27(21)31/h3-14,30H,1-2H3
InChIKeyKZFKYMFKHVFZQT-UHFFFAOYSA-N
XLogP6.40
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione?
The IUPAC name of 15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione (CID 70798463) is 15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione.
What is the SMILES notation for 15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione?
The canonical SMILES for 15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione is CC1(C)c2cc3c(cc2-c2cc4[nH]c5ccccc5c4cc21)C(=O)c1ccccc1C3=O.
What is the InChIKey of 15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione?
The InChIKey is KZFKYMFKHVFZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19NO2/c1-29(2)23-12-20-15-7-5-6-10-25(15)30-26(20)14-19(23)18-11-21-22(13-24(18)29)28(32)17-9-4-3-8-16(17)27(21)31/h3-14,30H,1-2H3.
What are the key properties of 15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione?
15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione has a molecular weight of 413.48 g/mol, XLogP of 6.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-dimethyl-5-azaheptacyclo[14.12.0.02,14.04,12.06,11.018,27.020,25]octacosa-1(28),2(14),3,6,8,10,12,16,18(27),20,22,24-dodecaene-19,26-dione is sourced from PubChem (CID 70798463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).