N-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide

C25H24ClN3O3 — CID 3271487

IUPACN-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C12CCC(C)(c3nc4cc5c(cc4nc31)OCO5)C2(C)C
InChIInChI=1S/C25H24ClN3O3/c1-13-14(26)6-5-7-15(13)29-22(30)25-9-8-24(4,23(25,2)3)20-21(25)28-17-11-19-18(31-12-32-19)10-16(17)27-20/h5-7,10-11H,8-9,12H2,1-4H3,(H,29,30)
InChIKeyCHVRHJLFVNIEDB-UHFFFAOYSA-N
MW449.94 g/mol
LogP5.29
Rot. Bonds2

About N-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide

N-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide (PubChem CID 3271487) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide
PubChem CID3271487
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC NameN-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C12CCC(C)(c3nc4cc5c(cc4nc31)OCO5)C2(C)C
InChIInChI=1S/C25H24ClN3O3/c1-13-14(26)6-5-7-15(13)29-22(30)25-9-8-24(4,23(25,2)3)20-21(25)28-17-11-19-18(31-12-32-19)10-16(17)27-20/h5-7,10-11H,8-9,12H2,1-4H3,(H,29,30)
InChIKeyCHVRHJLFVNIEDB-UHFFFAOYSA-N
XLogP5.29
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide with MolForge

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Related Compounds

N-(2,6-dichlorophenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide
CID 5261536
N-(3,4-dichlorophenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide
CID 5261236
N-(5-chloro-2-methoxyphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide
CID 3271491
15,18,18-trimethyl-N',N'-diphenyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide
CID 5261463
N-(3,5-dichloro-2-pyridinyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide
CID 5261542
N-(2,3-dichlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728741
N'-(2,4-dichlorobenzoyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide
CID 5261613
12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5156350
N-(2,6-dichlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5161943
N-(2,5-dichlorophenyl)-6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
CID 3262284
6,7-dichloro-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5190666
6,7-dichloro-N-(2,4-dichlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 3248495

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide (CID 3271487) is N-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide is Cc1c(Cl)cccc1NC(=O)C12CCC(C)(c3nc4cc5c(cc4nc31)OCO5)C2(C)C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide?
The InChIKey is CHVRHJLFVNIEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-13-14(26)6-5-7-15(13)29-22(30)25-9-8-24(4,23(25,2)3)20-21(25)28-17-11-19-18(31-12-32-19)10-16(17)27-20/h5-7,10-11H,8-9,12H2,1-4H3,(H,29,30).
What are the key properties of N-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide?
N-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide has a molecular weight of 449.94 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide is sourced from PubChem (CID 3271487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).