(16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide

C25H32N4O3 — CID 53318895

IUPAC(16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide
SMILESCc1c2c(n3c1CCCN(C)C(=O)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIInChI=1S/C25H32N4O3/c1-14-19-7-6-10-28(5)24(32)15(2)27-18-11-16(8-9-17(18)23(26)31)29(19)20-12-25(3,4)13-21(30)22(14)20/h8-9,11,15,27H,6-7,10,12-13H2,1-5H3,(H2,26,31)/t15-/m0/s1
InChIKeyQPCQIBFESZKAHD-HNNXBMFYSA-N
MW436.56 g/mol
LogP3.24
Rot. Bonds1

About (16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide

(16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide (PubChem CID 53318895) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide.

Molecular Properties

Compound Name(16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide
PubChem CID53318895
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide
SMILESCc1c2c(n3c1CCCN(C)C(=O)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIInChI=1S/C25H32N4O3/c1-14-19-7-6-10-28(5)24(32)15(2)27-18-11-16(8-9-17(18)23(26)31)29(19)20-12-25(3,4)13-21(30)22(14)20/h8-9,11,15,27H,6-7,10,12-13H2,1-5H3,(H2,26,31)/t15-/m0/s1
InChIKeyQPCQIBFESZKAHD-HNNXBMFYSA-N
XLogP3.24
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide?
The IUPAC name of (16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide (CID 53318895) is (16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide.
What is the SMILES notation for (16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide?
The canonical SMILES for (16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide is Cc1c2c(n3c1CCCN(C)C(=O)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O.
What is the InChIKey of (16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide?
The InChIKey is QPCQIBFESZKAHD-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-14-19-7-6-10-28(5)24(32)15(2)27-18-11-16(8-9-17(18)23(26)31)29(19)20-12-25(3,4)13-21(30)22(14)20/h8-9,11,15,27H,6-7,10,12-13H2,1-5H3,(H2,26,31)/t15-/m0/s1.
What are the key properties of (16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide?
(16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-5,5,9,14,16-pentamethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide is sourced from PubChem (CID 53318895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).