(2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C59H63N9O3 — CID 88577755

IUPAC(2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)ccc32)[nH]1)c1ccccc1
InChIInChI=1S/C59H63N9O3/c1-5-64(6-2)53(39-20-12-9-13-21-39)57(69)66-32-18-26-49(66)55-60-37-46(62-55)42-29-31-48-44(34-42)35-51-45-30-28-43(36-52(45)71-59(68(48)51)41-24-16-11-17-25-41)47-38-61-56(63-47)50-27-19-33-67(50)58(70)54(65(7-3)8-4)40-22-14-10-15-23-40/h9-17,20-25,28-31,34-38,49-50,53-54,59H,5-8,18-19,26-27,32-33H2,1-4H3,(H,60,62)(H,61,63)/t49-,50-,53+,54+,59-/m0/s1
InChIKeyLNZGMJIWXORJKK-YHJSYAPHSA-N
MW946.21 g/mol
LogP11.52
Rot. Bonds15

About (2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 88577755) has the molecular formula C59H63N9O3 and a molecular weight of 946.21 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID88577755
Molecular FormulaC59H63N9O3
Molecular Weight946.21 g/mol
Exact Mass945.51
IUPAC Name(2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)ccc32)[nH]1)c1ccccc1
InChIInChI=1S/C59H63N9O3/c1-5-64(6-2)53(39-20-12-9-13-21-39)57(69)66-32-18-26-49(66)55-60-37-46(62-55)42-29-31-48-44(34-42)35-51-45-30-28-43(36-52(45)71-59(68(48)51)41-24-16-11-17-25-41)47-38-61-56(63-47)50-27-19-33-67(50)58(70)54(65(7-3)8-4)40-22-14-10-15-23-40/h9-17,20-25,28-31,34-38,49-50,53-54,59H,5-8,18-19,26-27,32-33H2,1-4H3,(H,60,62)(H,61,63)/t49-,50-,53+,54+,59-/m0/s1
InChIKeyLNZGMJIWXORJKK-YHJSYAPHSA-N
XLogP11.52
TPSA118.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.21
LogP ≤ 511.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 88577755) is (2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)ccc32)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is LNZGMJIWXORJKK-YHJSYAPHSA-N. The full InChI is InChI=1S/C59H63N9O3/c1-5-64(6-2)53(39-20-12-9-13-21-39)57(69)66-32-18-26-49(66)55-60-37-46(62-55)42-29-31-48-44(34-42)35-51-45-30-28-43(36-52(45)71-59(68(48)51)41-24-16-11-17-25-41)47-38-61-56(63-47)50-27-19-33-67(50)58(70)54(65(7-3)8-4)40-22-14-10-15-23-40/h9-17,20-25,28-31,34-38,49-50,53-54,59H,5-8,18-19,26-27,32-33H2,1-4H3,(H,60,62)(H,61,63)/t49-,50-,53+,54+,59-/m0/s1.
What are the key properties of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 946.21 g/mol, XLogP of 11.52, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 88577755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).