(3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate

C30H27N5O4 — CID 58993362

IUPAC(3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate
SMILESO=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(OC(=O)N1CCCNCC1)CC3
InChIInChI=1S/C30H27N5O4/c36-28-24-22-18-6-1-3-8-20(18)34-14-10-17(39-30(38)33-13-5-11-31-12-15-33)16-35-21-9-4-2-7-19(21)23(27(35)26(22)34)25(24)29(37)32-28/h1-4,6-9,17,31H,5,10-16H2,(H,32,36,37)
InChIKeyQGVPLECRAUMVGY-UHFFFAOYSA-N
MW521.58 g/mol
LogP3.99
Rot. Bonds1

About (3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate

(3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate (PubChem CID 58993362) has the molecular formula C30H27N5O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is (3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name(3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate
PubChem CID58993362
Molecular FormulaC30H27N5O4
Molecular Weight521.58 g/mol
Exact Mass521.21
IUPAC Name(3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate
SMILESO=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(OC(=O)N1CCCNCC1)CC3
InChIInChI=1S/C30H27N5O4/c36-28-24-22-18-6-1-3-8-20(18)34-14-10-17(39-30(38)33-13-5-11-31-12-15-33)16-35-21-9-4-2-7-19(21)23(27(35)26(22)34)25(24)29(37)32-28/h1-4,6-9,17,31H,5,10-16H2,(H,32,36,37)
InChIKeyQGVPLECRAUMVGY-UHFFFAOYSA-N
XLogP3.99
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

16,17-dihydroxy-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaene-3,5-dione
CID 25070295
(17-hydroxy-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 4-(2-pyrrolidin-1-ylacetyl)piperazine-1-carboxylate
CID 58993385
(11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one
CID 45272486
16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
CID 58993401
(3-oxo-4,14,20-triazaheptacyclo[12.12.2.02,6.07,28.08,13.020,27.021,26]octacosa-1,6,8,10,12,21,23,25,27-nonaen-17-yl) N-[3-(dimethylamino)propyl]carbamate
CID 58993252
4-methyl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione
CID 20765476
16-hydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one
CID 19917815
3-[(2S)-oxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 70790552
(2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
CID 162970354
3-[(2R)-oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 126692364
[(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate
CID 58936689
5-phenylpentyl 1,4-diazepane-1-carboxylate
CID 91803261

Frequently Asked Questions

What is the IUPAC name of (3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate?
The IUPAC name of (3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate (CID 58993362) is (3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate.
What is the SMILES notation for (3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate?
The canonical SMILES for (3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate is O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC(OC(=O)N1CCCNCC1)CC3.
What is the InChIKey of (3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate?
The InChIKey is QGVPLECRAUMVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4/c36-28-24-22-18-6-1-3-8-20(18)34-14-10-17(39-30(38)33-13-5-11-31-12-15-33)16-35-21-9-4-2-7-19(21)23(27(35)26(22)34)25(24)29(37)32-28/h1-4,6-9,17,31H,5,10-16H2,(H,32,36,37).
What are the key properties of (3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate?
(3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate has a molecular weight of 521.58 g/mol, XLogP of 3.99, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl) 1,4-diazepane-1-carboxylate is sourced from PubChem (CID 58993362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).