(17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile

C23H21N5O2 — CID 159530221

IUPAC(17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(nc31)-c1c(nn(C)c1C#N)OCCO2
InChIInChI=1S/C23H21N5O2/c1-13-4-7-20-16(10-13)14(2)15-5-6-17-22(15)26-18(12-25-17)21-19(11-24)28(3)27-23(21)30-9-8-29-20/h4-5,7,10,12,14H,6,8-9H2,1-3H3/t14-/m0/s1
InChIKeyNBJQSNSFJFVTPW-AWEZNQCLSA-N
MW399.45 g/mol
LogP3.57
Rot. Bonds

About (17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile

(17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile (PubChem CID 159530221) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is (17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile.

Molecular Properties

Compound Name(17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile
PubChem CID159530221
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name(17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(nc31)-c1c(nn(C)c1C#N)OCCO2
InChIInChI=1S/C23H21N5O2/c1-13-4-7-20-16(10-13)14(2)15-5-6-17-22(15)26-18(12-25-17)21-19(11-24)28(3)27-23(21)30-9-8-29-20/h4-5,7,10,12,14H,6,8-9H2,1-3H3/t14-/m0/s1
InChIKeyNBJQSNSFJFVTPW-AWEZNQCLSA-N
XLogP3.57
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile?
The IUPAC name of (17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile (CID 159530221) is (17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile.
What is the SMILES notation for (17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile?
The canonical SMILES for (17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)C1=CCc3ncc(nc31)-c1c(nn(C)c1C#N)OCCO2.
What is the InChIKey of (17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile?
The InChIKey is NBJQSNSFJFVTPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-13-4-7-20-16(10-13)14(2)15-5-6-17-22(15)26-18(12-25-17)21-19(11-24)28(3)27-23(21)30-9-8-29-20/h4-5,7,10,12,14H,6,8-9H2,1-3H3/t14-/m0/s1.
What are the key properties of (17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile?
(17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile has a molecular weight of 399.45 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-4,14,17-trimethyl-7,10-dioxa-4,5,22,24-tetrazapentacyclo[16.5.2.02,6.011,16.021,25]pentacosa-1(23),2,5,11(16),12,14,18,21,24-nonaene-3-carbonitrile is sourced from PubChem (CID 159530221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).