(6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide

C22H31N5O2 — CID 70395115

IUPAC(6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide
SMILESCCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(C(=O)NC)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C22H31N5O2/c1-5-27(6-2)22(29)24-13-10-15-14-8-7-9-17-19(14)16(11-18(15)26(4)12-13)20(25-17)21(28)23-3/h7-9,13,15,18,25H,5-6,10-12H2,1-4H3,(H,23,28)(H,24,29)/t13-,15+,18+/m0/s1
InChIKeyYXYKPDXVEJNYHY-JCKWVBRZSA-N
MW397.52 g/mol
LogP2.29
Rot. Bonds4

About (6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide

(6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide (PubChem CID 70395115) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide.

Molecular Properties

Compound Name(6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide
PubChem CID70395115
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name(6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide
SMILESCCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(C(=O)NC)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C22H31N5O2/c1-5-27(6-2)22(29)24-13-10-15-14-8-7-9-17-19(14)16(11-18(15)26(4)12-13)20(25-17)21(28)23-3/h7-9,13,15,18,25H,5-6,10-12H2,1-4H3,(H,23,28)(H,24,29)/t13-,15+,18+/m0/s1
InChIKeyYXYKPDXVEJNYHY-JCKWVBRZSA-N
XLogP2.29
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide?
The IUPAC name of (6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide (CID 70395115) is (6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide.
What is the SMILES notation for (6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide?
The canonical SMILES for (6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide is CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(C(=O)NC)c(c34)C[C@H]2N(C)C1.
What is the InChIKey of (6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide?
The InChIKey is YXYKPDXVEJNYHY-JCKWVBRZSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-5-27(6-2)22(29)24-13-10-15-14-8-7-9-17-19(14)16(11-18(15)26(4)12-13)20(25-17)21(28)23-3/h7-9,13,15,18,25H,5-6,10-12H2,1-4H3,(H,23,28)(H,24,29)/t13-,15+,18+/m0/s1.
What are the key properties of (6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide?
(6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S,10aR)-9-(diethylcarbamoylamino)-N,7-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-5-carboxamide is sourced from PubChem (CID 70395115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).