N-[2-(dimethylamino)ethyl]-4-hydroxy-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

C24H30N6O2 — CID 135404798

IUPACN-[2-(dimethylamino)ethyl]-4-hydroxy-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
SMILESCN(C)CCNC(=O)c1ccc2c3c(nn2CCN2CCCC2)-c2cc(O)ccc2Nc13
InChIInChI=1S/C24H30N6O2/c1-28(2)12-9-25-24(32)17-6-8-20-21-22(17)26-19-7-5-16(31)15-18(19)23(21)27-30(20)14-13-29-10-3-4-11-29/h5-8,15,26,31H,3-4,9-14H2,1-2H3,(H,25,32)
InChIKeyNMWQTCDJSOKSRF-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.85
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-4-hydroxy-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-hydroxy-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 135404798) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-hydroxy-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-hydroxy-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 CID135404798
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC NameN-[2-(dimethylamino)ethyl]-4-hydroxy-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
SMILESCN(C)CCNC(=O)c1ccc2c3c(nn2CCN2CCCC2)-c2cc(O)ccc2Nc13
InChIInChI=1S/C24H30N6O2/c1-28(2)12-9-25-24(32)17-6-8-20-21-22(17)26-19-7-5-16(31)15-18(19)23(21)27-30(20)14-13-29-10-3-4-11-29/h5-8,15,26,31H,3-4,9-14H2,1-2H3,(H,25,32)
InChIKeyNMWQTCDJSOKSRF-UHFFFAOYSA-N
XLogP2.85
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-hydroxy-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-hydroxy-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 135404798) is N-[2-(dimethylamino)ethyl]-4-hydroxy-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-hydroxy-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-hydroxy-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 CN(C)CCNC(=O)c1ccc2c3c(nn2CCN2CCCC2)-c2cc(O)ccc2Nc13.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-hydroxy-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 NMWQTCDJSOKSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-28(2)12-9-25-24(32)17-6-8-20-21-22(17)26-19-7-5-16(31)15-18(19)23(21)27-30(20)14-13-29-10-3-4-11-29/h5-8,15,26,31H,3-4,9-14H2,1-2H3,(H,25,32).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-hydroxy-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-hydroxy-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 434.54 g/mol, XLogP of 2.85, 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-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 135404798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).