N,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide

C22H27N3O — CID 59835682

IUPACN,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide
SMILESCCNC(=O)C12CC3C=C(CC)C1N(CCc1c2[nH]c2ccccc12)C3
InChIInChI=1S/C22H27N3O/c1-3-15-11-14-12-22(21(26)23-4-2)19-17(9-10-25(13-14)20(15)22)16-7-5-6-8-18(16)24-19/h5-8,11,14,20,24H,3-4,9-10,12-13H2,1-2H3,(H,23,26)
InChIKeyDLBDRFRVAYEXQO-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.14
Rot. Bonds3

About N,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide

N,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide (PubChem CID 59835682) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is N,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide.

Molecular Properties

Compound NameN,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide
PubChem CID59835682
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC NameN,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide
SMILESCCNC(=O)C12CC3C=C(CC)C1N(CCc1c2[nH]c2ccccc12)C3
InChIInChI=1S/C22H27N3O/c1-3-15-11-14-12-22(21(26)23-4-2)19-17(9-10-25(13-14)20(15)22)16-7-5-6-8-18(16)24-19/h5-8,11,14,20,24H,3-4,9-10,12-13H2,1-2H3,(H,23,26)
InChIKeyDLBDRFRVAYEXQO-UHFFFAOYSA-N
XLogP3.14
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylic acid;methyl 17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
CID 162226539
methyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid
CID 171159777
17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde
CID 88916192
methyl (18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146165054
methyl (1S,15R,17S,18S)-17-deuterio-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 101093306
methyl 17-(1,2-dihydroxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 162980820
1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
CID 73294070
ethane;17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide;methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-13-formamido-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 162245237
methyl 17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 20642900
methyl (1S,15S,17R)-17-[2-(trifluoromethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 166867252
methyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
CID 127034792
ethyl (1S,15R,17R,18S)-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 71766585

Frequently Asked Questions

What is the IUPAC name of N,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide?
The IUPAC name of N,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide (CID 59835682) is N,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide.
What is the SMILES notation for N,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide?
The canonical SMILES for N,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide is CCNC(=O)C12CC3C=C(CC)C1N(CCc1c2[nH]c2ccccc12)C3.
What is the InChIKey of N,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide?
The InChIKey is DLBDRFRVAYEXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-3-15-11-14-12-22(21(26)23-4-2)19-17(9-10-25(13-14)20(15)22)16-7-5-6-8-18(16)24-19/h5-8,11,14,20,24H,3-4,9-10,12-13H2,1-2H3,(H,23,26).
What are the key properties of N,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide?
N,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,17-diethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxamide is sourced from PubChem (CID 59835682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).