N-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide

C25H32N6O2 — CID 135509728

IUPACN-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c3c(nn2CCN2CCCCC2)-c2cc(O)ccc2Nc13
InChIInChI=1S/C25H32N6O2/c1-29(2)13-10-26-25(33)18-7-9-21-22-23(18)27-20-8-6-17(32)16-19(20)24(22)28-31(21)15-14-30-11-4-3-5-12-30/h6-9,16,27,32H,3-5,10-15H2,1-2H3,(H,26,33)
InChIKeyYCKBHTBMFPXNSP-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.24
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide

N-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide (PubChem CID 135509728) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide
PubChem CID135509728
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC NameN-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c3c(nn2CCN2CCCCC2)-c2cc(O)ccc2Nc13
InChIInChI=1S/C25H32N6O2/c1-29(2)13-10-26-25(33)18-7-9-21-22-23(18)27-20-8-6-17(32)16-19(20)24(22)28-31(21)15-14-30-11-4-3-5-12-30/h6-9,16,27,32H,3-5,10-15H2,1-2H3,(H,26,33)
InChIKeyYCKBHTBMFPXNSP-UHFFFAOYSA-N
XLogP3.24
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide (CID 135509728) is N-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide is CN(C)CCNC(=O)c1ccc2c3c(nn2CCN2CCCCC2)-c2cc(O)ccc2Nc13.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide?
The InChIKey is YCKBHTBMFPXNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-29(2)13-10-26-25(33)18-7-9-21-22-23(18)27-20-8-6-17(32)16-19(20)24(22)28-31(21)15-14-30-11-4-3-5-12-30/h6-9,16,27,32H,3-5,10-15H2,1-2H3,(H,26,33).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide?
N-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-hydroxy-14-(2-piperidin-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carboxamide is sourced from PubChem (CID 135509728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).