2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate

C33H35Cl2N5O6 — CID 10129419

IUPAC2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
SMILESCN(C)c1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OCCN3CCOCC3)cc1)c(=O)n2C
InChIInChI=1S/C33H35Cl2N5O6/c1-37(2)23-11-12-28-24(20-23)31(42)40(33(44)38(28)3)22-9-7-21(8-10-22)19-27(32(43)46-18-15-39-13-16-45-17-14-39)36-30(41)29-25(34)5-4-6-26(29)35/h4-12,20,27H,13-19H2,1-3H3,(H,36,41)/t27-/m0/s1
InChIKeyLMSGTMJVTHZGRD-MHZLTWQESA-N
MW668.58 g/mol
LogP3.28
Rot. Bonds10

About 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate

2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate (PubChem CID 10129419) has the molecular formula C33H35Cl2N5O6 and a molecular weight of 668.58 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
PubChem CID10129419
Molecular FormulaC33H35Cl2N5O6
Molecular Weight668.58 g/mol
Exact Mass667.20
IUPAC Name2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
SMILESCN(C)c1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OCCN3CCOCC3)cc1)c(=O)n2C
InChIInChI=1S/C33H35Cl2N5O6/c1-37(2)23-11-12-28-24(20-23)31(42)40(33(44)38(28)3)22-9-7-21(8-10-22)19-27(32(43)46-18-15-39-13-16-45-17-14-39)36-30(41)29-25(34)5-4-6-26(29)35/h4-12,20,27H,13-19H2,1-3H3,(H,36,41)/t27-/m0/s1
InChIKeyLMSGTMJVTHZGRD-MHZLTWQESA-N
XLogP3.28
TPSA115.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate?
The IUPAC name of 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate (CID 10129419) is 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate.
What is the SMILES notation for 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate?
The canonical SMILES for 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate is CN(C)c1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OCCN3CCOCC3)cc1)c(=O)n2C.
What is the InChIKey of 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate?
The InChIKey is LMSGTMJVTHZGRD-MHZLTWQESA-N. The full InChI is InChI=1S/C33H35Cl2N5O6/c1-37(2)23-11-12-28-24(20-23)31(42)40(33(44)38(28)3)22-9-7-21(8-10-22)19-27(32(43)46-18-15-39-13-16-45-17-14-39)36-30(41)29-25(34)5-4-6-26(29)35/h4-12,20,27H,13-19H2,1-3H3,(H,36,41)/t27-/m0/s1.
What are the key properties of 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate?
2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate has a molecular weight of 668.58 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate is sourced from PubChem (CID 10129419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).