2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol

C39H45N3O5S — CID 144931883

IUPAC2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.CSN1Cc2cc(NC(=O)c3ccc4c(c3)OCCN4C)ccc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C35H35N3O4S.C4H10O/c1-20-6-8-23(9-7-20)32-22(3)33-27-12-11-26(36-35(41)24-10-13-29-30(17-24)42-15-14-37(29)4)16-25(27)19-38(43-5)34(33)21(2)28(32)18-31(39)40;1-4(2,3)5/h6-13,16-17H,14-15,18-19H2,1-5H3,(H,36,41)(H,39,40);5H,1-3H3
InChIKeyCVNVVSWYJKIPBU-UHFFFAOYSA-N
MW667.87 g/mol
LogP8.03
Rot. Bonds6

About 2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol

2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144931883) has the molecular formula C39H45N3O5S and a molecular weight of 667.87 g/mol. Its IUPAC name is 2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
PubChem CID144931883
Molecular FormulaC39H45N3O5S
Molecular Weight667.87 g/mol
Exact Mass667.31
IUPAC Name2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.CSN1Cc2cc(NC(=O)c3ccc4c(c3)OCCN4C)ccc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C35H35N3O4S.C4H10O/c1-20-6-8-23(9-7-20)32-22(3)33-27-12-11-26(36-35(41)24-10-13-29-30(17-24)42-15-14-37(29)4)16-25(27)19-38(43-5)34(33)21(2)28(32)18-31(39)40;1-4(2,3)5/h6-13,16-17H,14-15,18-19H2,1-5H3,(H,36,41)(H,39,40);5H,1-3H3
InChIKeyCVNVVSWYJKIPBU-UHFFFAOYSA-N
XLogP8.03
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.87
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (CID 144931883) is 2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.CSN1Cc2cc(NC(=O)c3ccc4c(c3)OCCN4C)ccc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21.
What is the InChIKey of 2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?
The InChIKey is CVNVVSWYJKIPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O4S.C4H10O/c1-20-6-8-23(9-7-20)32-22(3)33-27-12-11-26(36-35(41)24-10-13-29-30(17-24)42-15-14-37(29)4)16-25(27)19-38(43-5)34(33)21(2)28(32)18-31(39)40;1-4(2,3)5/h6-13,16-17H,14-15,18-19H2,1-5H3,(H,36,41)(H,39,40);5H,1-3H3.
What are the key properties of 2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?
2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 667.87 g/mol, XLogP of 8.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144931883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).