11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one

C30H39ClN6O2 — CID 154970131

IUPAC11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
SMILESCOCCN1CCCCCc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(N4CCCC4)cc1n3n2
InChIInChI=1S/C30H39ClN6O2/c1-39-18-17-35-15-5-2-3-9-22-11-12-23(31)19-24(22)30(38)36-16-6-4-10-26(36)25-20-28-32-27(34-13-7-8-14-34)21-29(35)37(28)33-25/h11-12,19-21,26H,2-10,13-18H2,1H3
InChIKeyBWGPJBVKTNSWRC-UHFFFAOYSA-N
MW551.14 g/mol
LogP5.53
Rot. Bonds4

About 11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one

11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one (PubChem CID 154970131) has the molecular formula C30H39ClN6O2 and a molecular weight of 551.14 g/mol. Its IUPAC name is 11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one.

Molecular Properties

Compound Name11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
PubChem CID154970131
Molecular FormulaC30H39ClN6O2
Molecular Weight551.14 g/mol
Exact Mass550.28
IUPAC Name11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
SMILESCOCCN1CCCCCc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(N4CCCC4)cc1n3n2
InChIInChI=1S/C30H39ClN6O2/c1-39-18-17-35-15-5-2-3-9-22-11-12-23(31)19-24(22)30(38)36-16-6-4-10-26(36)25-20-28-32-27(34-13-7-8-14-34)21-29(35)37(28)33-25/h11-12,19-21,26H,2-10,13-18H2,1H3
InChIKeyBWGPJBVKTNSWRC-UHFFFAOYSA-N
XLogP5.53
TPSA66.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.14
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 167383085
2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine
CID 154969992
(2S)-11-chloro-24-(3-hydroxyazetidin-1-yl)-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 154970237
(2S)-24-(3-aminoazetidin-1-yl)-11-chloro-18-ethyl-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 154969900
24-[(3S)-3-aminopyrrolidin-1-yl]-11-chloro-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 154970129
(2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one
CID 154970366
25-(3-aminoazetidin-1-yl)-11,22-dimethyl-7,18,22,26,28,29-hexazapentacyclo[25.2.1.02,7.09,14.023,28]triaconta-1(29),9(14),10,12,23,25,27(30)-heptaene-8,17-dione
CID 154969896
(2S)-23-(3-aminopropyl)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
CID 154969982
23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
CID 167383057
23-(3-aminopyrrolidin-1-yl)-20-ethyl-11-fluoro-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
CID 167383069
11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 154969797
(2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
CID 154963398

Frequently Asked Questions

What is the IUPAC name of 11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one?
The IUPAC name of 11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one (CID 154970131) is 11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one.
What is the SMILES notation for 11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one?
The canonical SMILES for 11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one is COCCN1CCCCCc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(N4CCCC4)cc1n3n2.
What is the InChIKey of 11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one?
The InChIKey is BWGPJBVKTNSWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O2/c1-39-18-17-35-15-5-2-3-9-22-11-12-23(31)19-24(22)30(38)36-16-6-4-10-26(36)25-20-28-32-27(34-13-7-8-14-34)21-29(35)37(28)33-25/h11-12,19-21,26H,2-10,13-18H2,1H3.
What are the key properties of 11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one?
11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one has a molecular weight of 551.14 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one is sourced from PubChem (CID 154970131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).