27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene

C49H60N6O — CID 163049252

IUPAC27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene
SMILESC1=CCCC23CN4CCCC=CCCCC5(OC5C(C5c6[nH]c7ccccc7c6CCN5CCc5nccc6c5[nH]c5ccccc56)C2CC4)C3NCCCC1
InChIInChI=1S/C49H60N6O/c1-3-7-15-27-51-47-48(25-13-5-1)33-54-29-16-8-4-2-6-14-26-49(47)46(56-49)42(38(48)23-30-54)45-44-37(35-18-10-12-20-40(35)53-44)22-31-55(45)32-24-41-43-36(21-28-50-41)34-17-9-11-19-39(34)52-43/h1-2,4-5,9-12,17-21,28,38,42,45-47,51-53H,3,6-8,13-16,22-27,29-33H2
InChIKeyQUOBALMKBPVIIM-UHFFFAOYSA-N
MW749.06 g/mol
LogP9.41
Rot. Bonds4

About 27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene

27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene (PubChem CID 163049252) has the molecular formula C49H60N6O and a molecular weight of 749.06 g/mol. Its IUPAC name is 27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene.

Molecular Properties

Compound Name27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene
PubChem CID163049252
Molecular FormulaC49H60N6O
Molecular Weight749.06 g/mol
Exact Mass748.48
IUPAC Name27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene
SMILESC1=CCCC23CN4CCCC=CCCCC5(OC5C(C5c6[nH]c7ccccc7c6CCN5CCc5nccc6c5[nH]c5ccccc56)C2CC4)C3NCCCC1
InChIInChI=1S/C49H60N6O/c1-3-7-15-27-51-47-48(25-13-5-1)33-54-29-16-8-4-2-6-14-26-49(47)46(56-49)42(38(48)23-30-54)45-44-37(35-18-10-12-20-40(35)53-44)22-31-55(45)32-24-41-43-36(21-28-50-41)34-17-9-11-19-39(34)52-43/h1-2,4-5,9-12,17-21,28,38,42,45-47,51-53H,3,6-8,13-16,22-27,29-33H2
InChIKeyQUOBALMKBPVIIM-UHFFFAOYSA-N
XLogP9.41
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.06
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
CID 101348680
(5Z)-23-[(8Z)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14-dien-14-yl]-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacos-5-ene-13,26-diol
CID 152771972
(1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol
CID 10510415
(6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol
CID 10627150
(1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene
CID 163191558
(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
CID 163126627
1-(2-piperidin-1-ylethyl)-9H-pyrido[3,4-b]indole
CID 86173275
1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one
CID 11330964
(1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol
CID 44575452
(1R,2R,4R,12R,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
CID 3000767
(10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one
CID 6481129
(1S,2R,4S,12R,13S,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-13-ol
CID 24854047

Frequently Asked Questions

What is the IUPAC name of 27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene?
The IUPAC name of 27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene (CID 163049252) is 27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene.
What is the SMILES notation for 27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene?
The canonical SMILES for 27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene is C1=CCCC23CN4CCCC=CCCCC5(OC5C(C5c6[nH]c7ccccc7c6CCN5CCc5nccc6c5[nH]c5ccccc56)C2CC4)C3NCCCC1.
What is the InChIKey of 27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene?
The InChIKey is QUOBALMKBPVIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N6O/c1-3-7-15-27-51-47-48(25-13-5-1)33-54-29-16-8-4-2-6-14-26-49(47)46(56-49)42(38(48)23-30-54)45-44-37(35-18-10-12-20-40(35)53-44)22-31-55(45)32-24-41-43-36(21-28-50-41)34-17-9-11-19-39(34)52-43/h1-2,4-5,9-12,17-21,28,38,42,45-47,51-53H,3,6-8,13-16,22-27,29-33H2.
What are the key properties of 27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene?
27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene has a molecular weight of 749.06 g/mol, XLogP of 9.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene is sourced from PubChem (CID 163049252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).