7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione

C27H22N4O2 — CID 5330681

IUPAC7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3ccc(CN4CCC4)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIInChI=1S/C27H22N4O2/c32-26-21-19-16-8-7-14(13-30-9-3-10-30)12-18(16)28-23(19)25-20(22(21)27(33)29-26)17-6-1-4-15-5-2-11-31(25)24(15)17/h1,4,6-8,12,28H,2-3,5,9-11,13H2,(H,29,32,33)
InChIKeyLSBFODWZQBUGEH-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.46
Rot. Bonds2

About 7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione

7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione (PubChem CID 5330681) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione.

Molecular Properties

Compound Name7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
PubChem CID5330681
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3ccc(CN4CCC4)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIInChI=1S/C27H22N4O2/c32-26-21-19-16-8-7-14(13-30-9-3-10-30)12-18(16)28-23(19)25-20(22(21)27(33)29-26)17-6-1-4-15-5-2-11-31(25)24(15)17/h1,4,6-8,12,28H,2-3,5,9-11,13H2,(H,29,32,33)
InChIKeyLSBFODWZQBUGEH-UHFFFAOYSA-N
XLogP4.46
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione with MolForge

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Related Compounds

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Rel-(9R,12S)-9,10,11,12-tetrahydro-9,12-epoxy-1H-diindolo(1,2,3-FG:3',2',1'-KL)pyrrolo(3,4-I)(1,6)benzodiazocine-1,3(2H)-dione
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Cdk4 Inhibitor
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SB 218078
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Arcyriaflavin A
CID 5327723
Indolocarbazole deriv. 4g
CID 489122
Bisindolyl deriv. 16
CID 5327728
Indolocarbazole deriv. 3d
CID 5327851
Indolocarbazole deriv. 3g
CID 5327854
Indolocarbazole deriv. 3h
CID 5327855
23-[3-(Dimethylamino)-2-hydroxypropyl]-3-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one
CID 5327856

Frequently Asked Questions

What is the IUPAC name of 7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione?
The IUPAC name of 7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione (CID 5330681) is 7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione.
What is the SMILES notation for 7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione?
The canonical SMILES for 7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione is O=C1NC(=O)c2c1c1c3ccc(CN4CCC4)cc3[nH]c1c1c2c2cccc3c2n1CCC3.
What is the InChIKey of 7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione?
The InChIKey is LSBFODWZQBUGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c32-26-21-19-16-8-7-14(13-30-9-3-10-30)12-18(16)28-23(19)25-20(22(21)27(33)29-26)17-6-1-4-15-5-2-11-31(25)24(15)17/h1,4,6-8,12,28H,2-3,5,9-11,13H2,(H,29,32,33).
What are the key properties of 7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione?
7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione has a molecular weight of 434.50 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azetidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione is sourced from PubChem (CID 5330681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).