21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene

C33H36N6O3 — CID 138718710

IUPAC21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene
SMILESCOc1ccc(CN2Cc3cccnc3OCCCCOc3ncccc3-c3cc2c2c(n3)c(C)nn2C(C)C)cc1
InChIInChI=1S/C33H36N6O3/c1-22(2)39-31-29-19-28(36-30(31)23(3)37-39)27-10-8-16-35-33(27)42-18-6-5-17-41-32-25(9-7-15-34-32)21-38(29)20-24-11-13-26(40-4)14-12-24/h7-16,19,22H,5-6,17-18,20-21H2,1-4H3
InChIKeyYLWZUCCUGZMSMM-UHFFFAOYSA-N
MW564.69 g/mol
LogP6.54
Rot. Bonds4

About 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene

21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene (PubChem CID 138718710) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene.

Molecular Properties

Compound Name21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene
PubChem CID138718710
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
IUPAC Name21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene
SMILESCOc1ccc(CN2Cc3cccnc3OCCCCOc3ncccc3-c3cc2c2c(n3)c(C)nn2C(C)C)cc1
InChIInChI=1S/C33H36N6O3/c1-22(2)39-31-29-19-28(36-30(31)23(3)37-39)27-10-8-16-35-33(27)42-18-6-5-17-41-32-25(9-7-15-34-32)21-38(29)20-24-11-13-26(40-4)14-12-24/h7-16,19,22H,5-6,17-18,20-21H2,1-4H3
InChIKeyYLWZUCCUGZMSMM-UHFFFAOYSA-N
XLogP6.54
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene?
The IUPAC name of 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene (CID 138718710) is 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene.
What is the SMILES notation for 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene?
The canonical SMILES for 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene is COc1ccc(CN2Cc3cccnc3OCCCCOc3ncccc3-c3cc2c2c(n3)c(C)nn2C(C)C)cc1.
What is the InChIKey of 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene?
The InChIKey is YLWZUCCUGZMSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-22(2)39-31-29-19-28(36-30(31)23(3)37-39)27-10-8-16-35-33(27)42-18-6-5-17-41-32-25(9-7-15-34-32)21-38(29)20-24-11-13-26(40-4)14-12-24/h7-16,19,22H,5-6,17-18,20-21H2,1-4H3.
What are the key properties of 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene?
21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene has a molecular weight of 564.69 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,21,24,25,28-hexazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14(19),15,17,22(29),23(27),25-decaene is sourced from PubChem (CID 138718710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).