propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

C30H35ClN4O5 — CID 121447734

IUPACpropan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(Cl)cnc21
InChIInChI=1S/C30H35ClN4O5/c1-19(2)40-29(37)23-17-35(18-30(3,4)25-26(23)33-24-15-21(31)16-32-27(24)25)28(36)20-5-7-22(8-6-20)39-14-11-34-9-12-38-13-10-34/h5-8,15-17,19,33H,9-14,18H2,1-4H3
InChIKeyFJHBKDYVWCPIPP-UHFFFAOYSA-N
MW567.09 g/mol
LogP4.65
Rot. Bonds7

About propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (PubChem CID 121447734) has the molecular formula C30H35ClN4O5 and a molecular weight of 567.09 g/mol. Its IUPAC name is propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
PubChem CID121447734
Molecular FormulaC30H35ClN4O5
Molecular Weight567.09 g/mol
Exact Mass566.23
IUPAC Namepropan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(Cl)cnc21
InChIInChI=1S/C30H35ClN4O5/c1-19(2)40-29(37)23-17-35(18-30(3,4)25-26(23)33-24-15-21(31)16-32-27(24)25)28(36)20-5-7-22(8-6-20)39-14-11-34-9-12-38-13-10-34/h5-8,15-17,19,33H,9-14,18H2,1-4H3
InChIKeyFJHBKDYVWCPIPP-UHFFFAOYSA-N
XLogP4.65
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.09
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The IUPAC name of propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (CID 121447734) is propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.
What is the SMILES notation for propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The canonical SMILES for propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(Cl)cnc21.
What is the InChIKey of propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The InChIKey is FJHBKDYVWCPIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O5/c1-19(2)40-29(37)23-17-35(18-30(3,4)25-26(23)33-24-15-21(31)16-32-27(24)25)28(36)20-5-7-22(8-6-20)39-14-11-34-9-12-38-13-10-34/h5-8,15-17,19,33H,9-14,18H2,1-4H3.
What are the key properties of propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate has a molecular weight of 567.09 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is sourced from PubChem (CID 121447734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).