1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea

C29H30N4O3 — CID 51361006

IUPAC1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea
SMILESC[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C29H30N4O3/c1-17(34)26-24(32(2)29(36)31-22-13-7-9-18-8-3-4-10-19(18)22)16-25-27-21(14-15-33(25)28(26)35)20-11-5-6-12-23(20)30-27/h3-13,17,24-26,30,34H,14-16H2,1-2H3,(H,31,36)/t17-,24-,25-,26-/m0/s1
InChIKeyWIJOKHDKODQEDL-QQMCDRLVSA-N
MW482.58 g/mol
LogP4.68
Rot. Bonds3

About 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea

1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea (PubChem CID 51361006) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea
PubChem CID51361006
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea
SMILESC[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C29H30N4O3/c1-17(34)26-24(32(2)29(36)31-22-13-7-9-18-8-3-4-10-19(18)22)16-25-27-21(14-15-33(25)28(26)35)20-11-5-6-12-23(20)30-27/h3-13,17,24-26,30,34H,14-16H2,1-2H3,(H,31,36)/t17-,24-,25-,26-/m0/s1
InChIKeyWIJOKHDKODQEDL-QQMCDRLVSA-N
XLogP4.68
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea?
The IUPAC name of 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea (CID 51361006) is 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea is C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea?
The InChIKey is WIJOKHDKODQEDL-QQMCDRLVSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-17(34)26-24(32(2)29(36)31-22-13-7-9-18-8-3-4-10-19(18)22)16-25-27-21(14-15-33(25)28(26)35)20-11-5-6-12-23(20)30-27/h3-13,17,24-26,30,34H,14-16H2,1-2H3,(H,31,36)/t17-,24-,25-,26-/m0/s1.
What are the key properties of 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea?
1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea has a molecular weight of 482.58 g/mol, XLogP of 4.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-naphthalen-1-ylurea is sourced from PubChem (CID 51361006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).