(6aR,9S)-N-[(1S,2S,4R,7S)-4-butan-2-yl-2-hydroxy-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C30H37N5O5 — CID 132520148

About (6aR,9S)-N-[(1S,2S,4R,7S)-4-butan-2-yl-2-hydroxy-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9S)-N-[(1S,2S,4R,7S)-4-butan-2-yl-2-hydroxy-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 132520148) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is (6aR,9S)-N-[(1S,2S,4R,7S)-4-butan-2-yl-2-hydroxy-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: (6aR,9S)-N-[(1S,2S,4R,7S)-4-butan-2-yl-2-hydroxy-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• PubChem CID: 132520148
• Molecular Formula: C30H37N5O5
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.28
• IUPAC Name: (6aR,9S)-N-[(1S,2S,4R,7S)-4-butan-2-yl-2-hydroxy-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• SMILES: CCC(C)[C@@]1(NC(=O)[C@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](C)N2C1=O
• InChI: InChI=1S/C30H37N5O5/c1-5-16(2)29(28(38)35-17(3)27(37)34-11-7-10-24(34)30(35,39)40-29)32-26(36)19-12-21-20-8-6-9-22-25(20)18(14-31-22)13-23(21)33(4)15-19/h6,8-9,12,14,16-17,19,23-24,31,39H,5,7,10-11,13,15H2,1-4H3,(H,32,36)/t16?,17-,19-,23+,24-,29+,30-/m0/s1
• InChIKey: RWFIBOMHACPIHA-BJYIWECPSA-N
• XLogP: 1.79
• TPSA: 118.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6aR,9S)-N-[(1S,2S,4R,7S)-4-butan-2-yl-2-hydroxy-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

The IUPAC name of (6aR,9S)-N-[(1S,2S,4R,7S)-4-butan-2-yl-2-hydroxy-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 132520148) is (6aR,9S)-N-[(1S,2S,4R,7S)-4-butan-2-yl-2-hydroxy-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

What is the SMILES notation for (6aR,9S)-N-[(1S,2S,4R,7S)-4-butan-2-yl-2-hydroxy-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

The canonical SMILES for (6aR,9S)-N-[(1S,2S,4R,7S)-4-butan-2-yl-2-hydroxy-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CCC(C)[C@@]1(NC(=O)[C@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](C)N2C1=O.

What is the InChIKey of (6aR,9S)-N-[(1S,2S,4R,7S)-4-butan-2-yl-2-hydroxy-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

The InChIKey is RWFIBOMHACPIHA-BJYIWECPSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-5-16(2)29(28(38)35-17(3)27(37)34-11-7-10-24(34)30(35,39)40-29)32-26(36)19-12-21-20-8-6-9-22-25(20)18(14-31-22)13-23(21)33(4)15-19/h6,8-9,12,14,16-17,19,23-24,31,39H,5,7,10-11,13,15H2,1-4H3,(H,32,36)/t16?,17-,19-,23+,24-,29+,30-/m0/s1.

What are the key properties of (6aR,9S)-N-[(1S,2S,4R,7S)-4-butan-2-yl-2-hydroxy-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

(6aR,9S)-N-[(1S,2S,4R,7S)-4-butan-2-yl-2-hydroxy-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9S)-N-[(1S,2S,4R,7S)-4-butan-2-yl-2-hydroxy-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 132520148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).