(6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid

C29H37NO5 — CID 139342123

IUPAC(6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(cc(C3CCCCCCCC3)c3c2OCCO3)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C29H37NO5/c1-29(2,3)25-15-21-20(23-16-24(31)22(28(32)33)17-30(23)25)14-19(26-27(21)35-13-12-34-26)18-10-8-6-4-5-7-9-11-18/h14,16-18,25H,4-13,15H2,1-3H3,(H,32,33)/t25-/m0/s1
InChIKeyHXWRVZAQOXNKAP-VWLOTQADSA-N
MW479.62 g/mol
LogP6.35
Rot. Bonds2

About (6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid

(6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid (PubChem CID 139342123) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is (6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
PubChem CID139342123
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Name(6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(cc(C3CCCCCCCC3)c3c2OCCO3)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C29H37NO5/c1-29(2,3)25-15-21-20(23-16-24(31)22(28(32)33)17-30(23)25)14-19(26-27(21)35-13-12-34-26)18-10-8-6-4-5-7-9-11-18/h14,16-18,25H,4-13,15H2,1-3H3,(H,32,33)/t25-/m0/s1
InChIKeyHXWRVZAQOXNKAP-VWLOTQADSA-N
XLogP6.35
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid?
The IUPAC name of (6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid (CID 139342123) is (6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid.
What is the SMILES notation for (6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid?
The canonical SMILES for (6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid is CC(C)(C)[C@@H]1Cc2c(cc(C3CCCCCCCC3)c3c2OCCO3)-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid?
The InChIKey is HXWRVZAQOXNKAP-VWLOTQADSA-N. The full InChI is InChI=1S/C29H37NO5/c1-29(2,3)25-15-21-20(23-16-24(31)22(28(32)33)17-30(23)25)14-19(26-27(21)35-13-12-34-26)18-10-8-6-4-5-7-9-11-18/h14,16-18,25H,4-13,15H2,1-3H3,(H,32,33)/t25-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid?
(6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid has a molecular weight of 479.62 g/mol, XLogP of 6.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid is sourced from PubChem (CID 139342123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).