(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid

C36H55N3O5 — CID 174864817

IUPAC(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H25N3O.C16H30O4/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;1-14H2,(H,17,18)(H,19,20)/t14-,18-;/m1./s1
InChIKeyKBAYPMAWPCQVHZ-KEZWHQCISA-N
MW609.85 g/mol
LogP7.52
Rot. Bonds18

About (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid

(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid (PubChem CID 174864817) has the molecular formula C36H55N3O5 and a molecular weight of 609.85 g/mol. Its IUPAC name is (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid.

Molecular Properties

Compound Name(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid
PubChem CID174864817
Molecular FormulaC36H55N3O5
Molecular Weight609.85 g/mol
Exact Mass609.41
IUPAC Name(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H25N3O.C16H30O4/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;1-14H2,(H,17,18)(H,19,20)/t14-,18-;/m1./s1
InChIKeyKBAYPMAWPCQVHZ-KEZWHQCISA-N
XLogP7.52
TPSA113.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.85
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid?
The IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid (CID 174864817) is (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid.
What is the SMILES notation for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid?
The canonical SMILES for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)CCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid?
The InChIKey is KBAYPMAWPCQVHZ-KEZWHQCISA-N. The full InChI is InChI=1S/C20H25N3O.C16H30O4/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;1-14H2,(H,17,18)(H,19,20)/t14-,18-;/m1./s1.
What are the key properties of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid?
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid has a molecular weight of 609.85 g/mol, XLogP of 7.52, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hexadecanedioic acid is sourced from PubChem (CID 174864817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).