3-[(7R,9aS)-7-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one

C47H54ClN9O4S — CID 11480007

About 3-[(7R,9aS)-7-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one

3-[(7R,9aS)-7-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one (PubChem CID 11480007) has the molecular formula C47H54ClN9O4S and a molecular weight of 876.53 g/mol. Its IUPAC name is 3-[(7R,9aS)-7-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 3-[(7R,9aS)-7-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one
• PubChem CID: 11480007
• Molecular Formula: C47H54ClN9O4S
• Molecular Weight: 876.53 g/mol
• Exact Mass: 875.37
• IUPAC Name: 3-[(7R,9aS)-7-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one
• SMILES: O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1.c1cc(CN2CCOCC2)nc(OC[C@@H]2CC[C@H]3CN(c4noc5ccccc45)CCN3C2)c1
• InChI: InChI=1S/C26H33N5O3.C21H21ClN4OS/c1-2-6-24-23(5-1)26(28-34-24)31-11-10-30-16-20(8-9-22(30)18-31)19-33-25-7-3-4-21(27-25)17-29-12-14-32-15-13-29;22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-7,20,22H,8-19H2;1-4,11,13H,5-10,12H2,(H,23,27)/t20-,22+;/m1./s1
• InChIKey: ZMFNWLHRRHNBPL-LBPAWUGGSA-N
• XLogP: 6.84
• TPSA: 115.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.53
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[(7R,9aS)-7-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one?

The IUPAC name of 3-[(7R,9aS)-7-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one (CID 11480007) is 3-[(7R,9aS)-7-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one.

What is the SMILES notation for 3-[(7R,9aS)-7-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one?

The canonical SMILES for 3-[(7R,9aS)-7-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one is O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1.c1cc(CN2CCOCC2)nc(OC[C@@H]2CC[C@H]3CN(c4noc5ccccc45)CCN3C2)c1.

What is the InChIKey of 3-[(7R,9aS)-7-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one?

The InChIKey is ZMFNWLHRRHNBPL-LBPAWUGGSA-N. The full InChI is InChI=1S/C26H33N5O3.C21H21ClN4OS/c1-2-6-24-23(5-1)26(28-34-24)31-11-10-30-16-20(8-9-22(30)18-31)19-33-25-7-3-4-21(27-25)17-29-12-14-32-15-13-29;22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-7,20,22H,8-19H2;1-4,11,13H,5-10,12H2,(H,23,27)/t20-,22+;/m1./s1.

What are the key properties of 3-[(7R,9aS)-7-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one?

3-[(7R,9aS)-7-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one has a molecular weight of 876.53 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R,9aS)-7-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole;5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one is sourced from PubChem (CID 11480007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).