4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one

C22H27N5O2 — CID 175771919

IUPAC4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
SMILESCC1CN2c3c4c(nc5ccccc35)OC([C@@H]3CCCN3C)CN4C(=O)C2CN1
InChIInChI=1S/C22H27N5O2/c1-13-11-26-17(10-23-13)22(28)27-12-18(16-8-5-9-25(16)2)29-21-20(27)19(26)14-6-3-4-7-15(14)24-21/h3-4,6-7,13,16-18,23H,5,8-12H2,1-2H3/t13?,16-,17?,18?/m0/s1
InChIKeyXIUPGAVLZIQCDG-NBZCUKLOSA-N
MW393.49 g/mol
LogP1.60
Rot. Bonds1

About 4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one

4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one (PubChem CID 175771919) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one.

Molecular Properties

Compound Name4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
PubChem CID175771919
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
SMILESCC1CN2c3c4c(nc5ccccc35)OC([C@@H]3CCCN3C)CN4C(=O)C2CN1
InChIInChI=1S/C22H27N5O2/c1-13-11-26-17(10-23-13)22(28)27-12-18(16-8-5-9-25(16)2)29-21-20(27)19(26)14-6-3-4-7-15(14)24-21/h3-4,6-7,13,16-18,23H,5,8-12H2,1-2H3/t13?,16-,17?,18?/m0/s1
InChIKeyXIUPGAVLZIQCDG-NBZCUKLOSA-N
XLogP1.60
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one with MolForge

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Related Compounds

(7R,11R)-18-chloro-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one;2,2,2-trifluoroacetic acid
CID 175772154
4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione
CID 164884320
(7S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-4-methyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15(20),16,18-pentaen-8-one
CID 175771958
11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid
CID 175772016
(4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 170685616
2-[2-[3-(methylamino)piperidin-1-yl]ethyl]-3H-quinazolin-4-one;hydrochloride
CID 137136922
2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136755534
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one
CID 136899036
1-cyclopropyl-5-methyl-2-phenylpiperazine
CID 64954274
2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136563572
1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198659
[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 95329119

Frequently Asked Questions

What is the IUPAC name of 4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?
The IUPAC name of 4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one (CID 175771919) is 4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one.
What is the SMILES notation for 4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?
The canonical SMILES for 4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one is CC1CN2c3c4c(nc5ccccc35)OC([C@@H]3CCCN3C)CN4C(=O)C2CN1.
What is the InChIKey of 4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?
The InChIKey is XIUPGAVLZIQCDG-NBZCUKLOSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-13-11-26-17(10-23-13)22(28)27-12-18(16-8-5-9-25(16)2)29-21-20(27)19(26)14-6-3-4-7-15(14)24-21/h3-4,6-7,13,16-18,23H,5,8-12H2,1-2H3/t13?,16-,17?,18?/m0/s1.
What are the key properties of 4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one?
4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one has a molecular weight of 393.49 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-11-[(2S)-1-methylpyrrolidin-2-yl]-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one is sourced from PubChem (CID 175771919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).