(10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione

C26H42N4O3 — CID 143377061

IUPAC(10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
SMILESCC/C(C)=C1/CN(C)C(=O)C(C(C)CC)NCCOc2ccccc2CCCNC(=O)CN1
InChIInChI=1S/C26H42N4O3/c1-6-19(3)22-18-30(5)26(32)25(20(4)7-2)28-15-16-33-23-13-9-8-11-21(23)12-10-14-27-24(31)17-29-22/h8-9,11,13,20,25,28-29H,6-7,10,12,14-18H2,1-5H3,(H,27,31)/b22-19-
InChIKeyHVWFAKYMKWQHSB-QOCHGBHMSA-N
MW458.65 g/mol
LogP2.86
Rot. Bonds3

About (10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione

(10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione (PubChem CID 143377061) has the molecular formula C26H42N4O3 and a molecular weight of 458.65 g/mol. Its IUPAC name is (10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione.

Molecular Properties

Compound Name(10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
PubChem CID143377061
Molecular FormulaC26H42N4O3
Molecular Weight458.65 g/mol
Exact Mass458.33
IUPAC Name(10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
SMILESCC/C(C)=C1/CN(C)C(=O)C(C(C)CC)NCCOc2ccccc2CCCNC(=O)CN1
InChIInChI=1S/C26H42N4O3/c1-6-19(3)22-18-30(5)26(32)25(20(4)7-2)28-15-16-33-23-13-9-8-11-21(23)12-10-14-27-24(31)17-29-22/h8-9,11,13,20,25,28-29H,6-7,10,12,14-18H2,1-5H3,(H,27,31)/b22-19-
InChIKeyHVWFAKYMKWQHSB-QOCHGBHMSA-N
XLogP2.86
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione with MolForge

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Related Compounds

8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 143168872
6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol
CID 145499004
(6S,9R,12R)-6,12-bis[(2S)-butan-2-yl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134143044
(6S,11R)-11-benzyl-6-butan-2-yl-8-methyl-10-propyl-2-oxa-5,8,10,13-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,9,12-trione
CID 70671172
(6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11584669
(6S,9S,12R)-12-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11678419
(6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134137257
6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene
CID 143377311
6-cyclopropyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethane;1-fluoro-4-methylbenzene
CID 143168913
(17Z)-6-butan-2-yl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[17.4.0]tricosa-1(23),17,19,21-tetraene-7,10,13-trione
CID 143377046
(6S,9S,12R)-12-benzyl-6-butan-2-yl-21-fluoro-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 52935065
12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 142974278

Frequently Asked Questions

What is the IUPAC name of (10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione?
The IUPAC name of (10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione (CID 143377061) is (10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione.
What is the SMILES notation for (10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione?
The canonical SMILES for (10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione is CC/C(C)=C1/CN(C)C(=O)C(C(C)CC)NCCOc2ccccc2CCCNC(=O)CN1.
What is the InChIKey of (10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione?
The InChIKey is HVWFAKYMKWQHSB-QOCHGBHMSA-N. The full InChI is InChI=1S/C26H42N4O3/c1-6-19(3)22-18-30(5)26(32)25(20(4)7-2)28-15-16-33-23-13-9-8-11-21(23)12-10-14-27-24(31)17-29-22/h8-9,11,13,20,25,28-29H,6-7,10,12,14-18H2,1-5H3,(H,27,31)/b22-19-.
What are the key properties of (10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione?
(10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione has a molecular weight of 458.65 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-6-butan-2-yl-10-butan-2-ylidene-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione is sourced from PubChem (CID 143377061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).