N-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide

C39H49N5O2 — CID 46225871

IUPACN-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide
SMILESCCC(=O)Nc1cccc2c1[nH]c1c(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)nccc12
InChIInChI=1S/C39H49N5O2/c1-2-33(45)41-32-16-13-15-28-29-17-20-40-35(36(29)42-34(28)32)30-25-39(46)19-10-6-3-4-7-11-21-43-23-18-31(30)38(26-43)24-27-14-9-5-8-12-22-44(27)37(38)39/h3,6,9,13-17,20,25,27,31,37,42,46H,2,4-5,7-8,10-12,18-19,21-24,26H2,1H3,(H,41,45)/b6-3-,14-9-/t27-,31-,37+,38-,39-/m0/s1
InChIKeyAJIFWFPFMZMPKU-IZJMVZKISA-N
MW619.85 g/mol
LogP7.20
Rot. Bonds3

About N-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide

N-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide (PubChem CID 46225871) has the molecular formula C39H49N5O2 and a molecular weight of 619.85 g/mol. Its IUPAC name is N-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide.

Molecular Properties

Compound NameN-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide
PubChem CID46225871
Molecular FormulaC39H49N5O2
Molecular Weight619.85 g/mol
Exact Mass619.39
IUPAC NameN-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide
SMILESCCC(=O)Nc1cccc2c1[nH]c1c(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)nccc12
InChIInChI=1S/C39H49N5O2/c1-2-33(45)41-32-16-13-15-28-29-17-20-40-35(36(29)42-34(28)32)30-25-39(46)19-10-6-3-4-7-11-21-43-23-18-31(30)38(26-43)24-27-14-9-5-8-12-22-44(27)37(38)39/h3,6,9,13-17,20,25,27,31,37,42,46H,2,4-5,7-8,10-12,18-19,21-24,26H2,1H3,(H,41,45)/b6-3-,14-9-/t27-,31-,37+,38-,39-/m0/s1
InChIKeyAJIFWFPFMZMPKU-IZJMVZKISA-N
XLogP7.20
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.85
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide?
The IUPAC name of N-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide (CID 46225871) is N-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide.
What is the SMILES notation for N-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide?
The canonical SMILES for N-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide is CCC(=O)Nc1cccc2c1[nH]c1c(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)nccc12.
What is the InChIKey of N-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide?
The InChIKey is AJIFWFPFMZMPKU-IZJMVZKISA-N. The full InChI is InChI=1S/C39H49N5O2/c1-2-33(45)41-32-16-13-15-28-29-17-20-40-35(36(29)42-34(28)32)30-25-39(46)19-10-6-3-4-7-11-21-43-23-18-31(30)38(26-43)24-27-14-9-5-8-12-22-44(27)37(38)39/h3,6,9,13-17,20,25,27,31,37,42,46H,2,4-5,7-8,10-12,18-19,21-24,26H2,1H3,(H,41,45)/b6-3-,14-9-/t27-,31-,37+,38-,39-/m0/s1.
What are the key properties of N-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide?
N-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide has a molecular weight of 619.85 g/mol, XLogP of 7.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl]propanamide is sourced from PubChem (CID 46225871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).