3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea

C26H39N5O2 — CID 57186554

IUPAC3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nn1c(CN2CCOCC2)c2c3c(cccc31)[C@H]1CCCN(CC)[C@@H]1C2
InChIInChI=1S/C26H39N5O2/c1-4-29(5-2)26(32)27-31-22-11-7-9-20-19-10-8-12-30(6-3)23(19)17-21(25(20)22)24(31)18-28-13-15-33-16-14-28/h7,9,11,19,23H,4-6,8,10,12-18H2,1-3H3,(H,27,32)/t19-,23-/m1/s1
InChIKeyGGRFTDGNXBJITI-AUSIDOKSSA-N
MW453.63 g/mol
LogP3.60
Rot. Bonds6

About 3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea

3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (PubChem CID 57186554) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
PubChem CID57186554
Molecular FormulaC26H39N5O2
Molecular Weight453.63 g/mol
Exact Mass453.31
IUPAC Name3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nn1c(CN2CCOCC2)c2c3c(cccc31)[C@H]1CCCN(CC)[C@@H]1C2
InChIInChI=1S/C26H39N5O2/c1-4-29(5-2)26(32)27-31-22-11-7-9-20-19-10-8-12-30(6-3)23(19)17-21(25(20)22)24(31)18-28-13-15-33-16-14-28/h7,9,11,19,23H,4-6,8,10,12-18H2,1-3H3,(H,27,32)/t19-,23-/m1/s1
InChIKeyGGRFTDGNXBJITI-AUSIDOKSSA-N
XLogP3.60
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea with MolForge

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Related Compounds

3-[(6aR,10aR)-5,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57307435
3-[(6aR,10aR)-5,7-dipropyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57201760
3-[(6aR,10aR)-7-(cyclopropylmethyl)-5-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57145364
3-[(6aR,10aR)-7-methyl-5-(2-phenylethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 56979836
3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57284103
3-[(6aR,10aR)-5-(2-hydroxypropan-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57147787
3-[(6aR,10aR)-5-(phenylmethoxymethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57115434
3-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-dimethylurea
CID 57147810
N-[(6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-methylpropanamide
CID 57257675
methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 67885308
3-[(6aR,10aR)-5-bromo-2-chloro-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57211237
3-[(6aR,10aR)-7-ethyl-5-(2-morpholin-4-ylethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 57021694

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea (CID 57186554) is 3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is CCN(CC)C(=O)Nn1c(CN2CCOCC2)c2c3c(cccc31)[C@H]1CCCN(CC)[C@@H]1C2.
What is the InChIKey of 3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
The InChIKey is GGRFTDGNXBJITI-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H39N5O2/c1-4-29(5-2)26(32)27-31-22-11-7-9-20-19-10-8-12-30(6-3)23(19)17-21(25(20)22)24(31)18-28-13-15-33-16-14-28/h7,9,11,19,23H,4-6,8,10,12-18H2,1-3H3,(H,27,32)/t19-,23-/m1/s1.
What are the key properties of 3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea?
3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea has a molecular weight of 453.63 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea is sourced from PubChem (CID 57186554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).