N-[2-(dimethylamino)ethyl]-4-methoxy-14-(2-pyrrolidin-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 135509727

IUPACN-[2-(dimethylamino)ethyl]-4-methoxy-14-(2-pyrrolidin-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
SMILESCOc1ccc2c(c1)-c1nn(CCN3CCCC3)c3ccc(C(=O)NCCN(C)C)c(c13)N2
InChIInChI=1S/C25H32N6O2/c1-29(2)13-10-26-25(32)18-7-9-21-22-23(18)27-20-8-6-17(33-3)16-19(20)24(22)28-31(21)15-14-30-11-4-5-12-30/h6-9,16,27H,4-5,10-15H2,1-3H3,(H,26,32)
InChIKeyDFQABMCHBLBSEO-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.16
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-4-methoxy-14-(2-pyrrolidin-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-methoxy-14-(2-pyrrolidin-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 135509727) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-methoxy-14-(2-pyrrolidin-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-methoxy-14-(2-pyrrolidin-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 CID135509727
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC NameN-[2-(dimethylamino)ethyl]-4-methoxy-14-(2-pyrrolidin-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
SMILESCOc1ccc2c(c1)-c1nn(CCN3CCCC3)c3ccc(C(=O)NCCN(C)C)c(c13)N2
InChIInChI=1S/C25H32N6O2/c1-29(2)13-10-26-25(32)18-7-9-21-22-23(18)27-20-8-6-17(33-3)16-19(20)24(22)28-31(21)15-14-30-11-4-5-12-30/h6-9,16,27H,4-5,10-15H2,1-3H3,(H,26,32)
InChIKeyDFQABMCHBLBSEO-UHFFFAOYSA-N
XLogP3.16
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-(dimethylamino)ethyl]-4-methoxy-14-(2-pyrrolidin-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-methoxy-14-(2-pyrrolidin-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-methoxy-14-(2-pyrrolidin-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 135509727) is N-[2-(dimethylamino)ethyl]-4-methoxy-14-(2-pyrrolidin-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-methoxy-14-(2-pyrrolidin-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-methoxy-14-(2-pyrrolidin-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 COc1ccc2c(c1)-c1nn(CCN3CCCC3)c3ccc(C(=O)NCCN(C)C)c(c13)N2.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-methoxy-14-(2-pyrrolidin-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 DFQABMCHBLBSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-29(2)13-10-26-25(32)18-7-9-21-22-23(18)27-20-8-6-17(33-3)16-19(20)24(22)28-31(21)15-14-30-11-4-5-12-30/h6-9,16,27H,4-5,10-15H2,1-3H3,(H,26,32).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-methoxy-14-(2-pyrrolidin-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-methoxy-14-(2-pyrrolidin-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 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-methoxy-14-(2-pyrrolidin-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 135509727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).