[1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate

C46H55N7O3 — CID 123954700

IUPAC[1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate
SMILESCc1ccc2c(c1)c1c(n2CC(O)c2ccc(CNCN3CCc4c(c5cc(C)ccc5n4CC(C)(OC(=O)C(C)C)c4cccnc4)C3)nc2)CCN(C)C1
InChIInChI=1S/C46H55N7O3/c1-30(2)45(55)56-46(5,34-8-7-17-47-23-34)28-53-41-14-10-32(4)21-37(41)39-26-51(19-16-43(39)53)29-48-24-35-12-11-33(22-49-35)44(54)27-52-40-13-9-31(3)20-36(40)38-25-50(6)18-15-42(38)52/h7-14,17,20-23,30,44,48,54H,15-16,18-19,24-29H2,1-6H3
InChIKeyPIRSCFAVRTVUBP-UHFFFAOYSA-N
MW753.99 g/mol
LogP6.94
Rot. Bonds12

About [1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate

[1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate (PubChem CID 123954700) has the molecular formula C46H55N7O3 and a molecular weight of 753.99 g/mol. Its IUPAC name is [1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate
PubChem CID123954700
Molecular FormulaC46H55N7O3
Molecular Weight753.99 g/mol
Exact Mass753.44
IUPAC Name[1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate
SMILESCc1ccc2c(c1)c1c(n2CC(O)c2ccc(CNCN3CCc4c(c5cc(C)ccc5n4CC(C)(OC(=O)C(C)C)c4cccnc4)C3)nc2)CCN(C)C1
InChIInChI=1S/C46H55N7O3/c1-30(2)45(55)56-46(5,34-8-7-17-47-23-34)28-53-41-14-10-32(4)21-37(41)39-26-51(19-16-43(39)53)29-48-24-35-12-11-33(22-49-35)44(54)27-52-40-13-9-31(3)20-36(40)38-25-50(6)18-15-42(38)52/h7-14,17,20-23,30,44,48,54H,15-16,18-19,24-29H2,1-6H3
InChIKeyPIRSCFAVRTVUBP-UHFFFAOYSA-N
XLogP6.94
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.99
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate with MolForge

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Related Compounds

[1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate
CID 123205474
7-Methyl-4-[[2-[[6,8,14-trimethyl-8-(6-methyl-3-pyridinyl)-7-oxa-3,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-3-yl]methyl]-4-pyridinyl]methyl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one
CID 123870273
[2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2-amino-3-methylbutanoate;[2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2-amino-4-methylpentanoate;[2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2-aminopropanoate
CID 161613702
(4S)-N-[(2S)-1-[[(4R,8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 176790157
(4S)-N-[(2S)-1-[[(4S,8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 176790253

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate?
The IUPAC name of [1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate (CID 123954700) is [1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate?
The canonical SMILES for [1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate is Cc1ccc2c(c1)c1c(n2CC(O)c2ccc(CNCN3CCc4c(c5cc(C)ccc5n4CC(C)(OC(=O)C(C)C)c4cccnc4)C3)nc2)CCN(C)C1.
What is the InChIKey of [1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate?
The InChIKey is PIRSCFAVRTVUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N7O3/c1-30(2)45(55)56-46(5,34-8-7-17-47-23-34)28-53-41-14-10-32(4)21-37(41)39-26-51(19-16-43(39)53)29-48-24-35-12-11-33(22-49-35)44(54)27-52-40-13-9-31(3)20-36(40)38-25-50(6)18-15-42(38)52/h7-14,17,20-23,30,44,48,54H,15-16,18-19,24-29H2,1-6H3.
What are the key properties of [1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate?
[1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate has a molecular weight of 753.99 g/mol, XLogP of 6.94, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 123954700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).