1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol

C33H45N7O — CID 155041734

IUPAC1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol
SMILESCN1CCN(CCCN2CCCn3c4ccccc4c4nc5cc(NCCN6CCC(O)CC6)ccc5c2c43)CC1
InChIInChI=1S/C33H45N7O/c1-36-20-22-37(23-21-36)13-4-14-39-15-5-16-40-30-7-3-2-6-28(30)31-33(40)32(39)27-9-8-25(24-29(27)35-31)34-12-19-38-17-10-26(41)11-18-38/h2-3,6-9,24,26,34,41H,4-5,10-23H2,1H3
InChIKeyZUAGPBOMVQVFHD-UHFFFAOYSA-N
MW555.77 g/mol
LogP4.06
Rot. Bonds8

About 1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol

1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol (PubChem CID 155041734) has the molecular formula C33H45N7O and a molecular weight of 555.77 g/mol. Its IUPAC name is 1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol
PubChem CID155041734
Molecular FormulaC33H45N7O
Molecular Weight555.77 g/mol
Exact Mass555.37
IUPAC Name1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol
SMILESCN1CCN(CCCN2CCCn3c4ccccc4c4nc5cc(NCCN6CCC(O)CC6)ccc5c2c43)CC1
InChIInChI=1S/C33H45N7O/c1-36-20-22-37(23-21-36)13-4-14-39-15-5-16-40-30-7-3-2-6-28(30)31-33(40)32(39)27-9-8-25(24-29(27)35-31)34-12-19-38-17-10-26(41)11-18-38/h2-3,6-9,24,26,34,41H,4-5,10-23H2,1H3
InChIKeyZUAGPBOMVQVFHD-UHFFFAOYSA-N
XLogP4.06
TPSA63.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.77
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol with MolForge

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Related Compounds

3-(10H-indolo[3,2-b]quinolin-11-ylamino)propan-1-ol
CID 11608991
2-[1-[[3-piperazin-1-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol
CID 59176449
2-[1-[[3-Piperazin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanol
CID 72535480
3-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]propan-1-ol iodide
CID 25132229
2-[(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)amino]ethanol iodide
CID 25132922
11-[4-(3-methoxypropyl)piperazin-1-yl]-10H-indolo[3,2-b]quinoline
CID 60170759
3-[4-(10H-indolo[3,2-b]quinolin-11-yl)piperazin-1-yl]propan-1-ol
CID 60170760
2,7-bis(3-piperidin-1-ylpropyl)-10H-indolo[3,2-b]quinoline
CID 10457350
2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide
CID 118736739
2-[4-[2-[(E)-2-(1H-indol-2-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]ethanol iodide
CID 137661175
2-(3,4-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-10-propylindolo[3,2-b]quinolin-11-amine
CID 154667507
(2R)-4-[3-[4-(3,4-difluorophenyl)-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2(7),3,5,13(21),14,16,18-octaen-12-yl]propyl]-2-methylmorpholine
CID 173877648

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol?
The IUPAC name of 1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol (CID 155041734) is 1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol is CN1CCN(CCCN2CCCn3c4ccccc4c4nc5cc(NCCN6CCC(O)CC6)ccc5c2c43)CC1.
What is the InChIKey of 1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol?
The InChIKey is ZUAGPBOMVQVFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O/c1-36-20-22-37(23-21-36)13-4-14-39-15-5-16-40-30-7-3-2-6-28(30)31-33(40)32(39)27-9-8-25(24-29(27)35-31)34-12-19-38-17-10-26(41)11-18-38/h2-3,6-9,24,26,34,41H,4-5,10-23H2,1H3.
What are the key properties of 1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol?
1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol has a molecular weight of 555.77 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[12-[3-(4-methylpiperazin-1-yl)propyl]-8,12,20-triazapentacyclo[11.7.1.02,7.08,21.014,19]henicosa-1(20),2,4,6,13(21),14(19),15,17-octaen-17-yl]amino]ethyl]piperidin-4-ol is sourced from PubChem (CID 155041734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).