(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile

C22H21N5O2 — CID 122434371

IUPAC(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-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)C1CC1O2
InChIInChI=1S/C22H21N5O2/c1-11-4-5-17-14(6-11)12(2)28-19-7-13(10-25-22(19)24)20-16(9-23)27(3)26-21(20)15-8-18(15)29-17/h4-7,10,12,15,18H,8H2,1-3H3,(H2,24,25)/t12-,15?,18?/m1/s1
InChIKeyQOHNGXHIVISIGL-QCGKTTIDSA-N
MW387.44 g/mol
LogP3.63
Rot. Bonds

About (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-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[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile (PubChem CID 122434371) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-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[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
PubChem CID122434371
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-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)C1CC1O2
InChIInChI=1S/C22H21N5O2/c1-11-4-5-17-14(6-11)12(2)28-19-7-13(10-25-22(19)24)20-16(9-23)27(3)26-21(20)15-8-18(15)29-17/h4-7,10,12,15,18H,8H2,1-3H3,(H2,24,25)/t12-,15?,18?/m1/s1
InChIKeyQOHNGXHIVISIGL-QCGKTTIDSA-N
XLogP3.63
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-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[17.3.1.02,6.07,9.011,16]tricosa-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[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile (CID 122434371) is (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-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[17.3.1.02,6.07,9.011,16]tricosa-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[17.3.1.02,6.07,9.011,16]tricosa-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)C1CC1O2.
What is the InChIKey of (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile?
The InChIKey is QOHNGXHIVISIGL-QCGKTTIDSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-11-4-5-17-14(6-11)12(2)28-19-7-13(10-25-22(19)24)20-16(9-23)27(3)26-21(20)15-8-18(15)29-17/h4-7,10,12,15,18H,8H2,1-3H3,(H2,24,25)/t12-,15?,18?/m1/s1.
What are the key properties of (17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-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[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile has a molecular weight of 387.44 g/mol, XLogP of 3.63, 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[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile is sourced from PubChem (CID 122434371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).