5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C39H43ClN6O5 — CID 146262117

IUPAC5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCN[C@H]1C[C@@H](C)N(c2nc3cc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CN(C)C(CO)CO)cc5Cl)c4C)ccc3o2)C1
InChIInChI=1S/C39H43ClN6O5/c1-24-10-31(42-3)19-46(24)39-44-35-13-28(8-9-36(35)51-39)33-7-5-6-29(25(33)2)23-50-38-14-37(49-22-27-11-26(15-41)16-43-17-27)30(12-34(38)40)18-45(4)32(20-47)21-48/h5-9,11-14,16-17,24,31-32,42,47-48H,10,18-23H2,1-4H3/t24-,31+/m1/s1
InChIKeyLGTMPLPFZTVBRM-XJFCNFDWSA-N
MW711.26 g/mol
LogP5.85
Rot. Bonds14

About 5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 146262117) has the molecular formula C39H43ClN6O5 and a molecular weight of 711.26 g/mol. Its IUPAC name is 5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID146262117
Molecular FormulaC39H43ClN6O5
Molecular Weight711.26 g/mol
Exact Mass710.30
IUPAC Name5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCN[C@H]1C[C@@H](C)N(c2nc3cc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CN(C)C(CO)CO)cc5Cl)c4C)ccc3o2)C1
InChIInChI=1S/C39H43ClN6O5/c1-24-10-31(42-3)19-46(24)39-44-35-13-28(8-9-36(35)51-39)33-7-5-6-29(25(33)2)23-50-38-14-37(49-22-27-11-26(15-41)16-43-17-27)30(12-34(38)40)18-45(4)32(20-47)21-48/h5-9,11-14,16-17,24,31-32,42,47-48H,10,18-23H2,1-4H3/t24-,31+/m1/s1
InChIKeyLGTMPLPFZTVBRM-XJFCNFDWSA-N
XLogP5.85
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.26
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 146262117) is 5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is CN[C@H]1C[C@@H](C)N(c2nc3cc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CN(C)C(CO)CO)cc5Cl)c4C)ccc3o2)C1.
What is the InChIKey of 5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is LGTMPLPFZTVBRM-XJFCNFDWSA-N. The full InChI is InChI=1S/C39H43ClN6O5/c1-24-10-31(42-3)19-46(24)39-44-35-13-28(8-9-36(35)51-39)33-7-5-6-29(25(33)2)23-50-38-14-37(49-22-27-11-26(15-41)16-43-17-27)30(12-34(38)40)18-45(4)32(20-47)21-48/h5-9,11-14,16-17,24,31-32,42,47-48H,10,18-23H2,1-4H3/t24-,31+/m1/s1.
What are the key properties of 5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 711.26 g/mol, XLogP of 5.85, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 146262117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).