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

C27H34ClN7O3 — CID 154970129

IUPAC24-[(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
SMILESCN1CCOCCOc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(N4CC[C@H](N)C4)cc1n3n2
InChIInChI=1S/C27H34ClN7O3/c1-32-10-11-37-12-13-38-23-6-5-18(28)14-20(23)27(36)34-8-3-2-4-22(34)21-15-25-30-24(16-26(32)35(25)31-21)33-9-7-19(29)17-33/h5-6,14-16,19,22H,2-4,7-13,17,29H2,1H3/t19-,22?/m0/s1
InChIKeyMFTJAKQLJPWQFM-YDNXMHBPSA-N
MW540.07 g/mol
LogP3.13
Rot. Bonds1

About 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

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 (PubChem CID 154970129) has the molecular formula C27H34ClN7O3 and a molecular weight of 540.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name24-[(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
PubChem CID154970129
Molecular FormulaC27H34ClN7O3
Molecular Weight540.07 g/mol
Exact Mass539.24
IUPAC Name24-[(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
SMILESCN1CCOCCOc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(N4CC[C@H](N)C4)cc1n3n2
InChIInChI=1S/C27H34ClN7O3/c1-32-10-11-37-12-13-38-23-6-5-18(28)14-20(23)27(36)34-8-3-2-4-22(34)21-15-25-30-24(16-26(32)35(25)31-21)33-9-7-19(29)17-33/h5-6,14-16,19,22H,2-4,7-13,17,29H2,1H3/t19-,22?/m0/s1
InChIKeyMFTJAKQLJPWQFM-YDNXMHBPSA-N
XLogP3.13
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.07
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(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-(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
(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
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
23-(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 167383236
(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
24-(3-aminopyrrolidin-1-yl)-11-fluoro-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-8,19-dione
CID 154969668
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
(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
24-(3-aminoazetidin-1-yl)-11,21-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)-heptaene-8,17-dione
CID 154969687
(2S)-24-(3-aminoazetidin-1-yl)-11-fluoro-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 162645747
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCOCCOc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(N4CC[C@H](N)C4)cc1n3n2.
What is the InChIKey of 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?
The InChIKey is MFTJAKQLJPWQFM-YDNXMHBPSA-N. The full InChI is InChI=1S/C27H34ClN7O3/c1-32-10-11-37-12-13-38-23-6-5-18(28)14-20(23)27(36)34-8-3-2-4-22(34)21-15-25-30-24(16-26(32)35(25)31-21)33-9-7-19(29)17-33/h5-6,14-16,19,22H,2-4,7-13,17,29H2,1H3/t19-,22?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 540.07 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154970129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).