(1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

C30H48N4O2 — CID 155533402

IUPAC(1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C1CCC[C@@H]2[C@H]3CCCN[C@H]3[C@H](CCC[C@H]3C[C@H]4CN5C(=O)CCC[C@@H]5[C@H]5CCCN(C3)[C@@H]45)CN12
InChIInChI=1S/C30H48N4O2/c35-27-12-2-10-25-23-8-4-14-31-29(23)21(18-33(25)27)7-1-6-20-16-22-19-34-26(11-3-13-28(34)36)24-9-5-15-32(17-20)30(22)24/h20-26,29-31H,1-19H2/t20-,21+,22-,23+,24+,25+,26+,29-,30-/m0/s1
InChIKeySJDCWPITECMSHA-OGAOBBGGSA-N
MW496.74 g/mol
LogP3.65
Rot. Bonds4

About (1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

(1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (PubChem CID 155533402) has the molecular formula C30H48N4O2 and a molecular weight of 496.74 g/mol. Its IUPAC name is (1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.

Molecular Properties

Compound Name(1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
PubChem CID155533402
Molecular FormulaC30H48N4O2
Molecular Weight496.74 g/mol
Exact Mass496.38
IUPAC Name(1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C1CCC[C@@H]2[C@H]3CCCN[C@H]3[C@H](CCC[C@H]3C[C@H]4CN5C(=O)CCC[C@@H]5[C@H]5CCCN(C3)[C@@H]45)CN12
InChIInChI=1S/C30H48N4O2/c35-27-12-2-10-25-23-8-4-14-31-29(23)21(18-33(25)27)7-1-6-20-16-22-19-34-26(11-3-13-28(34)36)24-9-5-15-32(17-20)30(22)24/h20-26,29-31H,1-19H2/t20-,21+,22-,23+,24+,25+,26+,29-,30-/m0/s1
InChIKeySJDCWPITECMSHA-OGAOBBGGSA-N
XLogP3.65
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.74
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The IUPAC name of (1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (CID 155533402) is (1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.
What is the SMILES notation for (1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The canonical SMILES for (1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is O=C1CCC[C@@H]2[C@H]3CCCN[C@H]3[C@H](CCC[C@H]3C[C@H]4CN5C(=O)CCC[C@@H]5[C@H]5CCCN(C3)[C@@H]45)CN12.
What is the InChIKey of (1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The InChIKey is SJDCWPITECMSHA-OGAOBBGGSA-N. The full InChI is InChI=1S/C30H48N4O2/c35-27-12-2-10-25-23-8-4-14-31-29(23)21(18-33(25)27)7-1-6-20-16-22-19-34-26(11-3-13-28(34)36)24-9-5-15-32(17-20)30(22)24/h20-26,29-31H,1-19H2/t20-,21+,22-,23+,24+,25+,26+,29-,30-/m0/s1.
What are the key properties of (1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
(1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one has a molecular weight of 496.74 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is sourced from PubChem (CID 155533402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).