(1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione

C27H26N4O3 — CID 6612811

IUPAC(1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione
SMILESC=CC(C)(C)C12C[C@H]3c4nc5ccccc5c(=O)n4CC(=O)N3C1N(C(C)=O)c1ccccc12
InChIInChI=1S/C27H26N4O3/c1-5-26(3,4)27-14-21-23-28-19-12-8-6-10-17(19)24(34)29(23)15-22(33)31(21)25(27)30(16(2)32)20-13-9-7-11-18(20)27/h5-13,21,25H,1,14-15H2,2-4H3/t21-,25?,27?/m0/s1
InChIKeyCKEYNBMZMHSDRS-WSFMRIJLSA-N
MW454.53 g/mol
LogP3.53
Rot. Bonds2

About (1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione

(1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione (PubChem CID 6612811) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is (1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione.

Molecular Properties

Compound Name(1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione
PubChem CID6612811
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name(1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione
SMILESC=CC(C)(C)C12C[C@H]3c4nc5ccccc5c(=O)n4CC(=O)N3C1N(C(C)=O)c1ccccc12
InChIInChI=1S/C27H26N4O3/c1-5-26(3,4)27-14-21-23-28-19-12-8-6-10-17(19)24(34)29(23)15-22(33)31(21)25(27)30(16(2)32)20-13-9-7-11-18(20)27/h5-13,21,25H,1,14-15H2,2-4H3/t21-,25?,27?/m0/s1
InChIKeyCKEYNBMZMHSDRS-WSFMRIJLSA-N
XLogP3.53
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione?
The IUPAC name of (1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione (CID 6612811) is (1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione.
What is the SMILES notation for (1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione?
The canonical SMILES for (1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione is C=CC(C)(C)C12C[C@H]3c4nc5ccccc5c(=O)n4CC(=O)N3C1N(C(C)=O)c1ccccc12.
What is the InChIKey of (1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione?
The InChIKey is CKEYNBMZMHSDRS-WSFMRIJLSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-5-26(3,4)27-14-21-23-28-19-12-8-6-10-17(19)24(34)29(23)15-22(33)31(21)25(27)30(16(2)32)20-13-9-7-11-18(20)27/h5-13,21,25H,1,14-15H2,2-4H3/t21-,25?,27?/m0/s1.
What are the key properties of (1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione?
(1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione has a molecular weight of 454.53 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione is sourced from PubChem (CID 6612811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).