(2S)-11-chloro-24-(3-hydroxycyclobutyl)-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

C27H31ClN6O4 — CID 154970072

IUPAC(2S)-11-chloro-24-(3-hydroxycyclobutyl)-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
SMILESCN1CCNC(=O)COc2ccc(Cl)cc2C(=O)N2CCCC[C@H]2c2cc3nc(C4CC(O)C4)cc1n3n2
InChIInChI=1S/C27H31ClN6O4/c1-32-9-7-29-25(36)15-38-23-6-5-17(28)12-19(23)27(37)33-8-3-2-4-22(33)21-13-24-30-20(16-10-18(35)11-16)14-26(32)34(24)31-21/h5-6,12-14,16,18,22,35H,2-4,7-11,15H2,1H3,(H,29,36)/t16?,18?,22-/m0/s1
InChIKeyHIRKVDNSABOJID-QRFVXNFXSA-N
MW539.04 g/mol
LogP2.93
Rot. Bonds1

About (2S)-11-chloro-24-(3-hydroxycyclobutyl)-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

(2S)-11-chloro-24-(3-hydroxycyclobutyl)-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 (PubChem CID 154970072) has the molecular formula C27H31ClN6O4 and a molecular weight of 539.04 g/mol. Its IUPAC name is (2S)-11-chloro-24-(3-hydroxycyclobutyl)-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.

Molecular Properties

Compound Name(2S)-11-chloro-24-(3-hydroxycyclobutyl)-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
PubChem CID154970072
Molecular FormulaC27H31ClN6O4
Molecular Weight539.04 g/mol
Exact Mass538.21
IUPAC Name(2S)-11-chloro-24-(3-hydroxycyclobutyl)-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
SMILESCN1CCNC(=O)COc2ccc(Cl)cc2C(=O)N2CCCC[C@H]2c2cc3nc(C4CC(O)C4)cc1n3n2
InChIInChI=1S/C27H31ClN6O4/c1-32-9-7-29-25(36)15-38-23-6-5-17(28)12-19(23)27(37)33-8-3-2-4-22(33)21-13-24-30-20(16-10-18(35)11-16)14-26(32)34(24)31-21/h5-6,12-14,16,18,22,35H,2-4,7-11,15H2,1H3,(H,29,36)/t16?,18?,22-/m0/s1
InChIKeyHIRKVDNSABOJID-QRFVXNFXSA-N
XLogP2.93
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.04
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-11-chloro-24-(3-hydroxycyclobutyl)-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 with MolForge

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Related Compounds

(2S)-24-(3-aminocyclobutyl)-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 154969936
24-(Azetidin-1-yl)-11-chloro-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 162649228
24-(Azetidin-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 162655224
(2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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 162650136
(2S)-24-(azetidin-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 162651507
(2S)-11-fluoro-24-(3-hydroxycyclobutyl)-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 162653069
(2S)-24-(3-hydroxycyclobutyl)-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 162661231
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide;hydrochloride
CID 44568599
(2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione
CID 154969863
(2S)-24-(azetidin-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)-heptaen-8-one
CID 154969946
(2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-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 154970011
(2S)-24-(azetidin-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 154970041

Frequently Asked Questions

What is the IUPAC name of (2S)-11-chloro-24-(3-hydroxycyclobutyl)-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?
The IUPAC name of (2S)-11-chloro-24-(3-hydroxycyclobutyl)-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 154970072) is (2S)-11-chloro-24-(3-hydroxycyclobutyl)-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.
What is the SMILES notation for (2S)-11-chloro-24-(3-hydroxycyclobutyl)-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?
The canonical SMILES for (2S)-11-chloro-24-(3-hydroxycyclobutyl)-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 is CN1CCNC(=O)COc2ccc(Cl)cc2C(=O)N2CCCC[C@H]2c2cc3nc(C4CC(O)C4)cc1n3n2.
What is the InChIKey of (2S)-11-chloro-24-(3-hydroxycyclobutyl)-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?
The InChIKey is HIRKVDNSABOJID-QRFVXNFXSA-N. The full InChI is InChI=1S/C27H31ClN6O4/c1-32-9-7-29-25(36)15-38-23-6-5-17(28)12-19(23)27(37)33-8-3-2-4-22(33)21-13-24-30-20(16-10-18(35)11-16)14-26(32)34(24)31-21/h5-6,12-14,16,18,22,35H,2-4,7-11,15H2,1H3,(H,29,36)/t16?,18?,22-/m0/s1.
What are the key properties of (2S)-11-chloro-24-(3-hydroxycyclobutyl)-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?
(2S)-11-chloro-24-(3-hydroxycyclobutyl)-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 has a molecular weight of 539.04 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-11-chloro-24-(3-hydroxycyclobutyl)-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 is sourced from PubChem (CID 154970072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).