(3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C32H32N4O — CID 139067595

IUPAC(3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(cc(N3CCN(c4ccccc4)CC3)c3ccccc13)O2
InChIInChI=1S/C32H32N4O/c1-31(2)26-15-9-10-16-27(26)34(3)32(31)22-33-30-25-14-8-7-13-24(25)28(21-29(30)37-32)36-19-17-35(18-20-36)23-11-5-4-6-12-23/h4-16,21-22H,17-20H2,1-3H3/t32-/m0/s1
InChIKeyRCKNMLZGWSBADQ-YTTGMZPUSA-N
MW488.64 g/mol
LogP6.39
Rot. Bonds2

About (3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]

(3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 139067595) has the molecular formula C32H32N4O and a molecular weight of 488.64 g/mol. Its IUPAC name is (3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name(3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID139067595
Molecular FormulaC32H32N4O
Molecular Weight488.64 g/mol
Exact Mass488.26
IUPAC Name(3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(cc(N3CCN(c4ccccc4)CC3)c3ccccc13)O2
InChIInChI=1S/C32H32N4O/c1-31(2)26-15-9-10-16-27(26)34(3)32(31)22-33-30-25-14-8-7-13-24(25)28(21-29(30)37-32)36-19-17-35(18-20-36)23-11-5-4-6-12-23/h4-16,21-22H,17-20H2,1-3H3/t32-/m0/s1
InChIKeyRCKNMLZGWSBADQ-YTTGMZPUSA-N
XLogP6.39
TPSA31.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of (3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 139067595) is (3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for (3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for (3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole] is CN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(cc(N3CCN(c4ccccc4)CC3)c3ccccc13)O2.
What is the InChIKey of (3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is RCKNMLZGWSBADQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H32N4O/c1-31(2)26-15-9-10-16-27(26)34(3)32(31)22-33-30-25-14-8-7-13-24(25)28(21-29(30)37-32)36-19-17-35(18-20-36)23-11-5-4-6-12-23/h4-16,21-22H,17-20H2,1-3H3/t32-/m0/s1.
What are the key properties of (3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
(3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 488.64 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 139067595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).