(18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile

C23H25N7O — CID 159272382

IUPAC(18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1C2CN1C
InChIInChI=1S/C23H25N7O/c1-12-5-6-14-15(7-12)13(2)31-23-22(25)26-10-18(27-23)21-17(28-30(4)20(21)9-24)8-19-16(14)11-29(19)3/h5-7,10,13,16,19H,8,11H2,1-4H3,(H2,25,26)/t13-,16?,19?/m1/s1
InChIKeyORNAVLBSEPZIGJ-DAIYRKSASA-N
MW415.50 g/mol
LogP2.73
Rot. Bonds

About (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile

(18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile (PubChem CID 159272382) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile.

Molecular Properties

Compound Name(18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile
PubChem CID159272382
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name(18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1C2CN1C
InChIInChI=1S/C23H25N7O/c1-12-5-6-14-15(7-12)13(2)31-23-22(25)26-10-18(27-23)21-17(28-30(4)20(21)9-24)8-19-16(14)11-29(19)3/h5-7,10,13,16,19H,8,11H2,1-4H3,(H2,25,26)/t13-,16?,19?/m1/s1
InChIKeyORNAVLBSEPZIGJ-DAIYRKSASA-N
XLogP2.73
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile with MolForge

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Related Compounds

(17R)-20-amino-4,9,14,17-tetramethyl-18-oxa-4,5,9,21,23-pentazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile
CID 158734899
(18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
CID 122434315
(17R)-20-amino-14-fluoro-4,17-dimethyl-18-oxa-4,5,21,23-tetrazapentacyclo[17.3.1.02,6.08,10.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile
CID 118003106
(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,1'-cyclobutane]-3-carbonitrile
CID 122434397
(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile
CID 122434386
(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile
CID 159331143
(17R)-20-amino-4,14,17-trimethylspiro[7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,1'-cyclopropane]-3-carbonitrile
CID 122434443
20-amino-14-fluoro-4,17,24-trimethyl-18-oxa-4,5,21,23,24-pentazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile
CID 123563948
19-amino-13-fluoro-4,16-dimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile
CID 123298157
(17R)-20-amino-14-fluoro-4,17-dimethylspiro[10,18-dioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-9,3'-oxetane]-3-carbonitrile
CID 144822756
(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
CID 122434313
22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane
CID 144822667

Frequently Asked Questions

What is the IUPAC name of (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile?
The IUPAC name of (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile (CID 159272382) is (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile.
What is the SMILES notation for (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile?
The canonical SMILES for (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1C2CN1C.
What is the InChIKey of (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile?
The InChIKey is ORNAVLBSEPZIGJ-DAIYRKSASA-N. The full InChI is InChI=1S/C23H25N7O/c1-12-5-6-14-15(7-12)13(2)31-23-22(25)26-10-18(27-23)21-17(28-30(4)20(21)9-24)8-19-16(14)11-29(19)3/h5-7,10,13,16,19H,8,11H2,1-4H3,(H2,25,26)/t13-,16?,19?/m1/s1.
What are the key properties of (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile?
(18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile has a molecular weight of 415.50 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-21-amino-4,9,15,18-tetramethyl-19-oxa-4,5,9,22,24-pentazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(23),2,5,12(17),13,15,20(24),21-octaene-3-carbonitrile is sourced from PubChem (CID 159272382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).