1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one

C31H45N5O2 — CID 143880580

IUPAC1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
SMILESCn1nnc(C23CCC4C(C(=O)CC5C4(C)CCC4C(C)(C)c6oncc6CC45C)C2CC(C)(C)CC3)n1
InChIInChI=1S/C31H45N5O2/c1-27(2)12-13-31(26-33-35-36(7)34-26)11-8-19-24(20(31)16-27)21(37)14-23-29(19,5)10-9-22-28(3,4)25-18(17-32-38-25)15-30(22,23)6/h17,19-20,22-24H,8-16H2,1-7H3
InChIKeyBZWYMJHLWNQQMY-UHFFFAOYSA-N
MW519.73 g/mol
LogP5.83
Rot. Bonds1

About 1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one

1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one (PubChem CID 143880580) has the molecular formula C31H45N5O2 and a molecular weight of 519.73 g/mol. Its IUPAC name is 1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one.

Molecular Properties

Compound Name1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
PubChem CID143880580
Molecular FormulaC31H45N5O2
Molecular Weight519.73 g/mol
Exact Mass519.36
IUPAC Name1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
SMILESCn1nnc(C23CCC4C(C(=O)CC5C4(C)CCC4C(C)(C)c6oncc6CC45C)C2CC(C)(C)CC3)n1
InChIInChI=1S/C31H45N5O2/c1-27(2)12-13-31(26-33-35-36(7)34-26)11-8-19-24(20(31)16-27)21(37)14-23-29(19,5)10-9-22-28(3,4)25-18(17-32-38-25)15-30(22,23)6/h17,19-20,22-24H,8-16H2,1-7H3
InChIKeyBZWYMJHLWNQQMY-UHFFFAOYSA-N
XLogP5.83
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one with MolForge

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Related Compounds

(1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
CID 138579879
(1S,5R,14S,15R)-1,8,8,15,22,22-hexamethyl-5-[(2,2,2-trifluoroethylamino)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
CID 162565855
2-[[(1R,2R,5S,10S,11S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-methylidene-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-5-yl]methyl]isoindole-1,3-dione
CID 89143293
(1R,2R,5S,10S,11R,12S,14R,15R,23R)-12-hydroxy-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carbaldehyde
CID 88951567
(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
CID 155791565
methyl (1R,2R,5S,10S,11R,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-12-nitroso-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-diene-5-carboxylate
CID 90745663
(1R,2R,10R,13R,14R,17S,20S,21R,22R)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 57385517
(1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
CID 70964046
(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
CID 90085290
(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 45482885
methyl 11-cyano-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-14-oxo-1,3,4,5,6,6a,6a,7,8,8a,12,13,14a,14b-tetradecahydropicene-4a-carboxylate
CID 143880661
CID 140592348
CID 140592348

Frequently Asked Questions

What is the IUPAC name of 1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one?
The IUPAC name of 1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one (CID 143880580) is 1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one.
What is the SMILES notation for 1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one?
The canonical SMILES for 1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one is Cn1nnc(C23CCC4C(C(=O)CC5C4(C)CCC4C(C)(C)c6oncc6CC45C)C2CC(C)(C)CC3)n1.
What is the InChIKey of 1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one?
The InChIKey is BZWYMJHLWNQQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O2/c1-27(2)12-13-31(26-33-35-36(7)34-26)11-8-19-24(20(31)16-27)21(37)14-23-29(19,5)10-9-22-28(3,4)25-18(17-32-38-25)15-30(22,23)6/h17,19-20,22-24H,8-16H2,1-7H3.
What are the key properties of 1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one?
1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one has a molecular weight of 519.73 g/mol, XLogP of 5.83, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,8,15,22,22-hexamethyl-5-(2-methyltetrazol-5-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one is sourced from PubChem (CID 143880580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).