(19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide

C26H34N4O3 — CID 54583522

IUPAC(19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide
SMILESCc1c2c(n3c1CCCN1CCOC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIInChI=1S/C26H34N4O3/c1-16-21-5-4-8-29-9-10-33-15-18(29)14-28-20-11-17(6-7-19(20)25(27)32)30(21)22-12-26(2,3)13-23(31)24(16)22/h6-7,11,18,28H,4-5,8-10,12-15H2,1-3H3,(H2,27,32)/t18-/m0/s1
InChIKeyWCKJSDUJHUSOFY-SFHVURJKSA-N
MW450.58 g/mol
LogP3.10
Rot. Bonds1

About (19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide

(19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide (PubChem CID 54583522) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is (19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide.

Molecular Properties

Compound Name(19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide
PubChem CID54583522
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name(19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide
SMILESCc1c2c(n3c1CCCN1CCOC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
InChIInChI=1S/C26H34N4O3/c1-16-21-5-4-8-29-9-10-33-15-18(29)14-28-20-11-17(6-7-19(20)25(27)32)30(21)22-12-26(2,3)13-23(31)24(16)22/h6-7,11,18,28H,4-5,8-10,12-15H2,1-3H3,(H2,27,32)/t18-/m0/s1
InChIKeyWCKJSDUJHUSOFY-SFHVURJKSA-N
XLogP3.10
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide?
The IUPAC name of (19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide (CID 54583522) is (19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide.
What is the SMILES notation for (19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide?
The canonical SMILES for (19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide is Cc1c2c(n3c1CCCN1CCOC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O.
What is the InChIKey of (19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide?
The InChIKey is WCKJSDUJHUSOFY-SFHVURJKSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-16-21-5-4-8-29-9-10-33-15-18(29)14-28-20-11-17(6-7-19(20)25(27)32)30(21)22-12-26(2,3)13-23(31)24(16)22/h6-7,11,18,28H,4-5,8-10,12-15H2,1-3H3,(H2,27,32)/t18-/m0/s1.
What are the key properties of (19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide?
(19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-5,5,9-trimethyl-7-oxo-17-oxa-2,14,21-triazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(26),3(8),9,22,24-pentaene-23-carboxamide is sourced from PubChem (CID 54583522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).