(3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol

C28H34N6O4S — CID 57389904

IUPAC(3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol
SMILESCC1(C)CCc2ncnc(N3CCOc4ccc(-c5cnc(N)c(S(=O)(=O)N6CC[C@@H](O)C6)c5)cc4C3)c2C1
InChIInChI=1S/C28H34N6O4S/c1-28(2)7-5-23-22(13-28)27(32-17-31-23)33-9-10-38-24-4-3-18(11-20(24)15-33)19-12-25(26(29)30-14-19)39(36,37)34-8-6-21(35)16-34/h3-4,11-12,14,17,21,35H,5-10,13,15-16H2,1-2H3,(H2,29,30)/t21-/m1/s1
InChIKeyPRSREMBWHNOSEO-OAQYLSRUSA-N
MW550.69 g/mol
LogP2.79
Rot. Bonds4

About (3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol

(3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol (PubChem CID 57389904) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is (3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol
PubChem CID57389904
Molecular FormulaC28H34N6O4S
Molecular Weight550.69 g/mol
Exact Mass550.24
IUPAC Name(3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol
SMILESCC1(C)CCc2ncnc(N3CCOc4ccc(-c5cnc(N)c(S(=O)(=O)N6CC[C@@H](O)C6)c5)cc4C3)c2C1
InChIInChI=1S/C28H34N6O4S/c1-28(2)7-5-23-22(13-28)27(32-17-31-23)33-9-10-38-24-4-3-18(11-20(24)15-33)19-12-25(26(29)30-14-19)39(36,37)34-8-6-21(35)16-34/h3-4,11-12,14,17,21,35H,5-10,13,15-16H2,1-2H3,(H2,29,30)/t21-/m1/s1
InChIKeyPRSREMBWHNOSEO-OAQYLSRUSA-N
XLogP2.79
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol (CID 57389904) is (3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol is CC1(C)CCc2ncnc(N3CCOc4ccc(-c5cnc(N)c(S(=O)(=O)N6CC[C@@H](O)C6)c5)cc4C3)c2C1.
What is the InChIKey of (3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol?
The InChIKey is PRSREMBWHNOSEO-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-28(2)7-5-23-22(13-28)27(32-17-31-23)33-9-10-38-24-4-3-18(11-20(24)15-33)19-12-25(26(29)30-14-19)39(36,37)34-8-6-21(35)16-34/h3-4,11-12,14,17,21,35H,5-10,13,15-16H2,1-2H3,(H2,29,30)/t21-/m1/s1.
What are the key properties of (3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol?
(3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol has a molecular weight of 550.69 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol is sourced from PubChem (CID 57389904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).