(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

C22H23N7O — CID 158734899

IUPAC(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
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1C2N1C
InChIInChI=1S/C22H23N7O/c1-11-5-6-13-14(7-11)12(2)30-22-21(24)25-10-16(26-22)19-15(8-17-20(13)28(17)3)27-29(4)18(19)9-23/h5-7,10,12,17,20H,8H2,1-4H3,(H2,24,25)/t12-,17?,20?,28?/m1/s1
InChIKeyNNOWPDXOIMORHQ-IUSPUZKNSA-N
MW401.47 g/mol
LogP2.69
Rot. Bonds

About (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

(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 (PubChem CID 158734899) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158734899
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name(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
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1C2N1C
InChIInChI=1S/C22H23N7O/c1-11-5-6-13-14(7-11)12(2)30-22-21(24)25-10-16(26-22)19-15(8-17-20(13)28(17)3)27-29(4)18(19)9-23/h5-7,10,12,17,20H,8H2,1-4H3,(H2,24,25)/t12-,17?,20?,28?/m1/s1
InChIKeyNNOWPDXOIMORHQ-IUSPUZKNSA-N
XLogP2.69
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(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
(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-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
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
(16R)-19-amino-8,13,16-trimethyl-9-oxo-5-propan-2-yl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile
CID 167578643
(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
CID 122434191

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC1C2N1C.
What is the InChIKey of (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?
The InChIKey is NNOWPDXOIMORHQ-IUSPUZKNSA-N. The full InChI is InChI=1S/C22H23N7O/c1-11-5-6-13-14(7-11)12(2)30-22-21(24)25-10-16(26-22)19-15(8-17-20(13)28(17)3)27-29(4)18(19)9-23/h5-7,10,12,17,20H,8H2,1-4H3,(H2,24,25)/t12-,17?,20?,28?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 401.47 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158734899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).