(12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine

C22H27N5O2 — CID 170617775

IUPAC(12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine
SMILESC=C(C)/C1=C(\N)OCCOCc2c(cnn2C)-c2ccc3n[nH]c(c3c2)C(C)C1
InChIInChI=1S/C22H27N5O2/c1-13(2)16-9-14(3)21-17-10-15(5-6-19(17)25-26-21)18-11-24-27(4)20(18)12-28-7-8-29-22(16)23/h5-6,10-11,14H,1,7-9,12,23H2,2-4H3,(H,25,26)/b22-16+
InChIKeyOPYUEKUZJLYYMK-CJLVFECKSA-N
MW393.49 g/mol
LogP3.75
Rot. Bonds1

About (12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine

(12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine (PubChem CID 170617775) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine.

Molecular Properties

Compound Name(12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine
PubChem CID170617775
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine
SMILESC=C(C)/C1=C(\N)OCCOCc2c(cnn2C)-c2ccc3n[nH]c(c3c2)C(C)C1
InChIInChI=1S/C22H27N5O2/c1-13(2)16-9-14(3)21-17-10-15(5-6-19(17)25-26-21)18-11-24-27(4)20(18)12-28-7-8-29-22(16)23/h5-6,10-11,14H,1,7-9,12,23H2,2-4H3,(H,25,26)/b22-16+
InChIKeyOPYUEKUZJLYYMK-CJLVFECKSA-N
XLogP3.75
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine?
The IUPAC name of (12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine (CID 170617775) is (12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine.
What is the SMILES notation for (12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine?
The canonical SMILES for (12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine is C=C(C)/C1=C(\N)OCCOCc2c(cnn2C)-c2ccc3n[nH]c(c3c2)C(C)C1.
What is the InChIKey of (12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine?
The InChIKey is OPYUEKUZJLYYMK-CJLVFECKSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-13(2)16-9-14(3)21-17-10-15(5-6-19(17)25-26-21)18-11-24-27(4)20(18)12-28-7-8-29-22(16)23/h5-6,10-11,14H,1,7-9,12,23H2,2-4H3,(H,25,26)/b22-16+.
What are the key properties of (12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine?
(12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine has a molecular weight of 393.49 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine is sourced from PubChem (CID 170617775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).