4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C27H31ClN4O3 — CID 68941022

IUPAC4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCCN(CC)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(Cl)cc4c3CC2(C)C1=O
InChIInChI=1S/C27H31ClN4O3/c1-4-30(5-2)12-7-13-31-25(34)27(3)16-21-20-15-18(28)10-11-22(20)29-23(21)24(32(27)26(31)35)17-8-6-9-19(33)14-17/h6,8-11,14-15,24,29,33H,4-5,7,12-13,16H2,1-3H3
InChIKeyTVVYYZXULCEULU-UHFFFAOYSA-N
MW495.02 g/mol
LogP4.93
Rot. Bonds7

About 4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68941022) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68941022
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCCN(CC)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(Cl)cc4c3CC2(C)C1=O
InChIInChI=1S/C27H31ClN4O3/c1-4-30(5-2)12-7-13-31-25(34)27(3)16-21-20-15-18(28)10-11-22(20)29-23(21)24(32(27)26(31)35)17-8-6-9-19(33)14-17/h6,8-11,14-15,24,29,33H,4-5,7,12-13,16H2,1-3H3
InChIKeyTVVYYZXULCEULU-UHFFFAOYSA-N
XLogP4.93
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of 4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68941022) is 4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for 4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for 4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CCN(CC)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(Cl)cc4c3CC2(C)C1=O.
What is the InChIKey of 4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is TVVYYZXULCEULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-4-30(5-2)12-7-13-31-25(34)27(3)16-21-20-15-18(28)10-11-22(20)29-23(21)24(32(27)26(31)35)17-8-6-9-19(33)14-17/h6,8-11,14-15,24,29,33H,4-5,7,12-13,16H2,1-3H3.
What are the key properties of 4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 495.02 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 68941022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).