[(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone

C31H36N2O6 — CID 10885965

IUPAC[(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone
SMILESCn1c2c(c3ccccc31)CCN(C(=O)[C@@]13O[C@H]4COC(C)(C)O[C@H]4[C@@H]1OC(C)(C)O3)[C@@H]2Cc1ccccc1
InChIInChI=1S/C31H36N2O6/c1-29(2)35-18-24-26(37-29)27-31(36-24,39-30(3,4)38-27)28(34)33-16-15-21-20-13-9-10-14-22(20)32(5)25(21)23(33)17-19-11-7-6-8-12-19/h6-14,23-24,26-27H,15-18H2,1-5H3/t23-,24+,26-,27+,31-/m1/s1
InChIKeyKCLGSLDYCQXCSC-ZDRHCSRCSA-N
MW532.64 g/mol
LogP4.24
Rot. Bonds3

About [(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone

[(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone (PubChem CID 10885965) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is [(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone.

Molecular Properties

Compound Name[(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone
PubChem CID10885965
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Name[(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone
SMILESCn1c2c(c3ccccc31)CCN(C(=O)[C@@]13O[C@H]4COC(C)(C)O[C@H]4[C@@H]1OC(C)(C)O3)[C@@H]2Cc1ccccc1
InChIInChI=1S/C31H36N2O6/c1-29(2)35-18-24-26(37-29)27-31(36-24,39-30(3,4)38-27)28(34)33-16-15-21-20-13-9-10-14-22(20)32(5)25(21)23(33)17-19-11-7-6-8-12-19/h6-14,23-24,26-27H,15-18H2,1-5H3/t23-,24+,26-,27+,31-/m1/s1
InChIKeyKCLGSLDYCQXCSC-ZDRHCSRCSA-N
XLogP4.24
TPSA71.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone with MolForge

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Related Compounds

(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
CID 139036159
(3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
CID 101353568
methyl 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
CID 12719564
(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboperoxoic acid
CID 101471992
1-[1-[3-(butylamino)propyl]-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone
CID 70515514
(3aS,4R,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59585327
[4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
CID 162405218
(1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
CID 101360911
methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
CID 10066210
(1R,2S,6R,8S)-N-benzyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxamide
CID 15953261
(3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane
CID 10669811
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone?
The IUPAC name of [(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone (CID 10885965) is [(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone.
What is the SMILES notation for [(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone?
The canonical SMILES for [(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone is Cn1c2c(c3ccccc31)CCN(C(=O)[C@@]13O[C@H]4COC(C)(C)O[C@H]4[C@@H]1OC(C)(C)O3)[C@@H]2Cc1ccccc1.
What is the InChIKey of [(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone?
The InChIKey is KCLGSLDYCQXCSC-ZDRHCSRCSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-29(2)35-18-24-26(37-29)27-31(36-24,39-30(3,4)38-27)28(34)33-16-15-21-20-13-9-10-14-22(20)32(5)25(21)23(33)17-19-11-7-6-8-12-19/h6-14,23-24,26-27H,15-18H2,1-5H3/t23-,24+,26-,27+,31-/m1/s1.
What are the key properties of [(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone?
[(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone has a molecular weight of 532.64 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone is sourced from PubChem (CID 10885965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).