(1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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

C40H52N4O — CID 44627836

IUPAC(1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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
SMILESCCCCn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)c21
InChIInChI=1S/C40H52N4O/c1-2-3-24-44-35-18-12-11-17-31(35)32-19-22-41-36(37(32)44)33-28-40(45)21-13-7-4-5-8-14-23-42-26-20-34(33)39(29-42)27-30-16-10-6-9-15-25-43(30)38(39)40/h4,7,10-12,16-19,22,28,30,34,38,45H,2-3,5-6,8-9,13-15,20-21,23-27,29H2,1H3/b7-4-,16-10-/t30-,34-,38+,39-,40-/m0/s1
InChIKeyIBJNOMORYJAHAC-OXLPRPDYSA-N
MW604.88 g/mol
LogP8.13
Rot. Bonds4

About (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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

(1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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 (PubChem CID 44627836) has the molecular formula C40H52N4O and a molecular weight of 604.88 g/mol. Its IUPAC name is (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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.

Molecular Properties

Compound Name(1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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
PubChem CID44627836
Molecular FormulaC40H52N4O
Molecular Weight604.88 g/mol
Exact Mass604.41
IUPAC Name(1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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
SMILESCCCCn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)c21
InChIInChI=1S/C40H52N4O/c1-2-3-24-44-35-18-12-11-17-31(35)32-19-22-41-36(37(32)44)33-28-40(45)21-13-7-4-5-8-14-23-42-26-20-34(33)39(29-42)27-30-16-10-6-9-15-25-43(30)38(39)40/h4,7,10-12,16-19,22,28,30,34,38,45H,2-3,5-6,8-9,13-15,20-21,23-27,29H2,1H3/b7-4-,16-10-/t30-,34-,38+,39-,40-/m0/s1
InChIKeyIBJNOMORYJAHAC-OXLPRPDYSA-N
XLogP8.13
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.88
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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?
The IUPAC name of (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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 44627836) is (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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.
What is the SMILES notation for (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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?
The canonical SMILES for (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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 is CCCCn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)c21.
What is the InChIKey of (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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?
The InChIKey is IBJNOMORYJAHAC-OXLPRPDYSA-N. The full InChI is InChI=1S/C40H52N4O/c1-2-3-24-44-35-18-12-11-17-31(35)32-19-22-41-36(37(32)44)33-28-40(45)21-13-7-4-5-8-14-23-42-26-20-34(33)39(29-42)27-30-16-10-6-9-15-25-43(30)38(39)40/h4,7,10-12,16-19,22,28,30,34,38,45H,2-3,5-6,8-9,13-15,20-21,23-27,29H2,1H3/b7-4-,16-10-/t30-,34-,38+,39-,40-/m0/s1.
What are the key properties of (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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?
(1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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 has a molecular weight of 604.88 g/mol, XLogP of 8.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5Z,12R,13S,16Z)-25-(9-butylpyrido[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 is sourced from PubChem (CID 44627836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).