(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile

C23H23N5O2 — CID 122434356

IUPAC(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C1CC(C1)O2
InChIInChI=1S/C23H23N5O2/c1-12-4-5-19-17(6-12)13(2)29-20-9-15(11-26-23(20)25)21-18(10-24)28(3)27-22(21)14-7-16(8-14)30-19/h4-6,9,11,13-14,16H,7-8H2,1-3H3,(H2,25,26)/t13-,14?,16?/m1/s1
InChIKeyDDUCCPGKRPQYCL-VQCLRJIVSA-N
MW401.47 g/mol
LogP4.02
Rot. Bonds

About (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile

(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile (PubChem CID 122434356) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile.

Molecular Properties

Compound Name(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
PubChem CID122434356
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C1CC(C1)O2
InChIInChI=1S/C23H23N5O2/c1-12-4-5-19-17(6-12)13(2)29-20-9-15(11-26-23(20)25)21-18(10-24)28(3)27-22(21)14-7-16(8-14)30-19/h4-6,9,11,13-14,16H,7-8H2,1-3H3,(H2,25,26)/t13-,14?,16?/m1/s1
InChIKeyDDUCCPGKRPQYCL-VQCLRJIVSA-N
XLogP4.02
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
The IUPAC name of (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile (CID 122434356) is (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile.
What is the SMILES notation for (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
The canonical SMILES for (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C1CC(C1)O2.
What is the InChIKey of (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
The InChIKey is DDUCCPGKRPQYCL-VQCLRJIVSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-12-4-5-19-17(6-12)13(2)29-20-9-15(11-26-23(20)25)21-18(10-24)28(3)27-22(21)14-7-16(8-14)30-19/h4-6,9,11,13-14,16H,7-8H2,1-3H3,(H2,25,26)/t13-,14?,16?/m1/s1.
What are the key properties of (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile has a molecular weight of 401.47 g/mol, XLogP of 4.02, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile is sourced from PubChem (CID 122434356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).