3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

C22H33N5O — CID 70409605

IUPAC3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1CC2c3cc(N(C)C)cc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C22H33N5O/c1-6-27(7-2)22(28)24-15-9-17-18-10-16(25(3)4)11-19-21(18)14(12-23-19)8-20(17)26(5)13-15/h10-12,15,17,20,23H,6-9,13H2,1-5H3,(H,24,28)/t15-,17?,20+/m0/s1
InChIKeySFHMXVWVMUKHNS-UUAFEJJZSA-N
MW383.54 g/mol
LogP3.00
Rot. Bonds4

About 3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea

3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (PubChem CID 70409605) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
PubChem CID70409605
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1CC2c3cc(N(C)C)cc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C22H33N5O/c1-6-27(7-2)22(28)24-15-9-17-18-10-16(25(3)4)11-19-21(18)14(12-23-19)8-20(17)26(5)13-15/h10-12,15,17,20,23H,6-9,13H2,1-5H3,(H,24,28)/t15-,17?,20+/m0/s1
InChIKeySFHMXVWVMUKHNS-UUAFEJJZSA-N
XLogP3.00
TPSA54.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The IUPAC name of 3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea (CID 70409605) is 3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is CCN(CC)C(=O)N[C@H]1CC2c3cc(N(C)C)cc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of 3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
The InChIKey is SFHMXVWVMUKHNS-UUAFEJJZSA-N. The full InChI is InChI=1S/C22H33N5O/c1-6-27(7-2)22(28)24-15-9-17-18-10-16(25(3)4)11-19-21(18)14(12-23-19)8-20(17)26(5)13-15/h10-12,15,17,20,23H,6-9,13H2,1-5H3,(H,24,28)/t15-,17?,20+/m0/s1.
What are the key properties of 3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea?
3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea has a molecular weight of 383.54 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S)-2-(dimethylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea is sourced from PubChem (CID 70409605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).