(5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

C17H21ClN2 — CID 927645

IUPAC(5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESCCCN1CCn2c3c(c4cc(Cl)ccc42)CCC[C@H]31
InChIInChI=1S/C17H21ClN2/c1-2-8-19-9-10-20-15-7-6-12(18)11-14(15)13-4-3-5-16(19)17(13)20/h6-7,11,16H,2-5,8-10H2,1H3/t16-/m1/s1
InChIKeyDESAPYFZNNGTSP-MRXNPFEDSA-N
MW288.82 g/mol
LogP4.40
Rot. Bonds2

About (5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

(5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (PubChem CID 927645) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is (5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.

Molecular Properties

Compound Name(5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
PubChem CID927645
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name(5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESCCCN1CCn2c3c(c4cc(Cl)ccc42)CCC[C@H]31
InChIInChI=1S/C17H21ClN2/c1-2-8-19-9-10-20-15-7-6-12(18)11-14(15)13-4-3-5-16(19)17(13)20/h6-7,11,16H,2-5,8-10H2,1H3/t16-/m1/s1
InChIKeyDESAPYFZNNGTSP-MRXNPFEDSA-N
XLogP4.40
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 2882028
(5S)-12-methyl-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 1040358
N,N-diethyl-2-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanamine
CID 746848
(5S)-6-[(4-chlorophenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 1350053
(5R)-6-[(4-chlorophenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 1350055
3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile
CID 2058629
1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-one
CID 873090
[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanesulfonic acid
CID 2246139
(5R)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene
CID 1378091
ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate
CID 1207854
(2S)-1-(4-ethylpiperazin-1-yl)-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
CID 11899789
(2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
CID 1008234

Frequently Asked Questions

What is the IUPAC name of (5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The IUPAC name of (5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (CID 927645) is (5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.
What is the SMILES notation for (5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The canonical SMILES for (5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is CCCN1CCn2c3c(c4cc(Cl)ccc42)CCC[C@H]31.
What is the InChIKey of (5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The InChIKey is DESAPYFZNNGTSP-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-2-8-19-9-10-20-15-7-6-12(18)11-14(15)13-4-3-5-16(19)17(13)20/h6-7,11,16H,2-5,8-10H2,1H3/t16-/m1/s1.
What are the key properties of (5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
(5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene has a molecular weight of 288.82 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is sourced from PubChem (CID 927645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).