(6aR,9R)-N,N-diethyl-7-[2-(4-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C28H33N3O2 — CID 166091946

IUPAC(6aR,9R)-N,N-diethyl-7-[2-(4-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(CCc2ccc(OC)cc2)C1
InChIInChI=1S/C28H33N3O2/c1-4-30(5-2)28(32)21-15-24-23-7-6-8-25-27(23)20(17-29-25)16-26(24)31(18-21)14-13-19-9-11-22(33-3)12-10-19/h6-12,15,17,21,26,29H,4-5,13-14,16,18H2,1-3H3/t21-,26-/m1/s1
InChIKeyNILLLSKBSIRXLX-QFQXNSOFSA-N
MW443.59 g/mol
LogP4.53
Rot. Bonds7

About (6aR,9R)-N,N-diethyl-7-[2-(4-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-N,N-diethyl-7-[2-(4-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 166091946) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (6aR,9R)-N,N-diethyl-7-[2-(4-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N,N-diethyl-7-[2-(4-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID166091946
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(6aR,9R)-N,N-diethyl-7-[2-(4-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(CCc2ccc(OC)cc2)C1
InChIInChI=1S/C28H33N3O2/c1-4-30(5-2)28(32)21-15-24-23-7-6-8-25-27(23)20(17-29-25)16-26(24)31(18-21)14-13-19-9-11-22(33-3)12-10-19/h6-12,15,17,21,26,29H,4-5,13-14,16,18H2,1-3H3/t21-,26-/m1/s1
InChIKeyNILLLSKBSIRXLX-QFQXNSOFSA-N
XLogP4.53
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N,N-diethyl-7-[2-(4-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-N,N-diethyl-7-[2-(4-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 166091946) is (6aR,9R)-N,N-diethyl-7-[2-(4-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-N,N-diethyl-7-[2-(4-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-N,N-diethyl-7-[2-(4-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(CCc2ccc(OC)cc2)C1.
What is the InChIKey of (6aR,9R)-N,N-diethyl-7-[2-(4-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is NILLLSKBSIRXLX-QFQXNSOFSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-4-30(5-2)28(32)21-15-24-23-7-6-8-25-27(23)20(17-29-25)16-26(24)31(18-21)14-13-19-9-11-22(33-3)12-10-19/h6-12,15,17,21,26,29H,4-5,13-14,16,18H2,1-3H3/t21-,26-/m1/s1.
What are the key properties of (6aR,9R)-N,N-diethyl-7-[2-(4-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-N,N-diethyl-7-[2-(4-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N,N-diethyl-7-[2-(4-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 166091946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).