1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C27H29N3O — CID 18622933

IUPAC1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3cc(N4CCCCC4)ccc13)O2
InChIInChI=1S/C27H29N3O/c1-26(2)22-9-5-6-10-23(22)29(3)27(26)18-28-25-21-13-12-20(30-15-7-4-8-16-30)17-19(21)11-14-24(25)31-27/h5-6,9-14,17-18H,4,7-8,15-16H2,1-3H3
InChIKeyNOVYXAAPJYZXBL-UHFFFAOYSA-N
MW411.55 g/mol
LogP6.05
Rot. Bonds1

About 1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 18622933) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID18622933
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3cc(N4CCCCC4)ccc13)O2
InChIInChI=1S/C27H29N3O/c1-26(2)22-9-5-6-10-23(22)29(3)27(26)18-28-25-21-13-12-20(30-15-7-4-8-16-30)17-19(21)11-14-24(25)31-27/h5-6,9-14,17-18H,4,7-8,15-16H2,1-3H3
InChIKeyNOVYXAAPJYZXBL-UHFFFAOYSA-N
XLogP6.05
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 18622933) is 1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is CN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3cc(N4CCCCC4)ccc13)O2.
What is the InChIKey of 1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is NOVYXAAPJYZXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-26(2)22-9-5-6-10-23(22)29(3)27(26)18-28-25-21-13-12-20(30-15-7-4-8-16-30)17-19(21)11-14-24(25)31-27/h5-6,9-14,17-18H,4,7-8,15-16H2,1-3H3.
What are the key properties of 1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 411.55 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 18622933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).