tert-butyl (3S)-1-methyl-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C37H47N5O3 — CID 118717430

IUPACtert-butyl (3S)-1-methyl-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC1c2[nH]c3ccccc3c2C[C@@H](C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)N1C(=O)OC(C)(C)C
InChIInChI=1S/C37H47N5O3/c1-24-33-28(25-15-7-10-18-29(25)41-33)23-32(42(24)36(44)45-37(2,3)4)35(43)39-22-14-6-5-13-21-38-34-26-16-8-11-19-30(26)40-31-20-12-9-17-27(31)34/h7-8,10-11,15-16,18-19,24,32,41H,5-6,9,12-14,17,20-23H2,1-4H3,(H,38,40)(H,39,43)/t24?,32-/m0/s1
InChIKeyHLSFNIKGKKTOIA-TWAVRPEISA-N
MW609.82 g/mol
LogP7.61
Rot. Bonds9

About tert-butyl (3S)-1-methyl-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl (3S)-1-methyl-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 118717430) has the molecular formula C37H47N5O3 and a molecular weight of 609.82 g/mol. Its IUPAC name is tert-butyl (3S)-1-methyl-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-1-methyl-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID118717430
Molecular FormulaC37H47N5O3
Molecular Weight609.82 g/mol
Exact Mass609.37
IUPAC Nametert-butyl (3S)-1-methyl-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC1c2[nH]c3ccccc3c2C[C@@H](C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)N1C(=O)OC(C)(C)C
InChIInChI=1S/C37H47N5O3/c1-24-33-28(25-15-7-10-18-29(25)41-33)23-32(42(24)36(44)45-37(2,3)4)35(43)39-22-14-6-5-13-21-38-34-26-16-8-11-19-30(26)40-31-20-12-9-17-27(31)34/h7-8,10-11,15-16,18-19,24,32,41H,5-6,9,12-14,17,20-23H2,1-4H3,(H,38,40)(H,39,43)/t24?,32-/m0/s1
InChIKeyHLSFNIKGKKTOIA-TWAVRPEISA-N
XLogP7.61
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.82
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-1-methyl-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl (3S)-1-methyl-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 118717430) is tert-butyl (3S)-1-methyl-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-1-methyl-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-1-methyl-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC1c2[nH]c3ccccc3c2C[C@@H](C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-1-methyl-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is HLSFNIKGKKTOIA-TWAVRPEISA-N. The full InChI is InChI=1S/C37H47N5O3/c1-24-33-28(25-15-7-10-18-29(25)41-33)23-32(42(24)36(44)45-37(2,3)4)35(43)39-22-14-6-5-13-21-38-34-26-16-8-11-19-30(26)40-31-20-12-9-17-27(31)34/h7-8,10-11,15-16,18-19,24,32,41H,5-6,9,12-14,17,20-23H2,1-4H3,(H,38,40)(H,39,43)/t24?,32-/m0/s1.
What are the key properties of tert-butyl (3S)-1-methyl-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
tert-butyl (3S)-1-methyl-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 609.82 g/mol, XLogP of 7.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-1-methyl-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 118717430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).