21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(29),23(27),25-decaene

C32H35N7O3 — CID 138718832

IUPAC21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(29),23(27),25-decaene
SMILESCOc1ccc(CN2Cc3nccnc3OCCCCOc3ncccc3-c3cc2c2c(n3)c(C)nn2C(C)C)cc1
InChIInChI=1S/C32H35N7O3/c1-21(2)39-30-28-18-26(36-29(30)22(3)37-39)25-8-7-13-34-31(25)41-16-5-6-17-42-32-27(33-14-15-35-32)20-38(28)19-23-9-11-24(40-4)12-10-23/h7-15,18,21H,5-6,16-17,19-20H2,1-4H3
InChIKeyVTHKEMIKOGFXDY-UHFFFAOYSA-N
MW565.68 g/mol
LogP5.94
Rot. Bonds4

About 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(29),23(27),25-decaene

21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(29),23(27),25-decaene (PubChem CID 138718832) has the molecular formula C32H35N7O3 and a molecular weight of 565.68 g/mol. Its IUPAC name is 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(29),23(27),25-decaene.

Molecular Properties

Compound Name21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(29),23(27),25-decaene
PubChem CID138718832
Molecular FormulaC32H35N7O3
Molecular Weight565.68 g/mol
Exact Mass565.28
IUPAC Name21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(29),23(27),25-decaene
SMILESCOc1ccc(CN2Cc3nccnc3OCCCCOc3ncccc3-c3cc2c2c(n3)c(C)nn2C(C)C)cc1
InChIInChI=1S/C32H35N7O3/c1-21(2)39-30-28-18-26(36-29(30)22(3)37-39)25-8-7-13-34-31(25)41-16-5-6-17-42-32-27(33-14-15-35-32)20-38(28)19-23-9-11-24(40-4)12-10-23/h7-15,18,21H,5-6,16-17,19-20H2,1-4H3
InChIKeyVTHKEMIKOGFXDY-UHFFFAOYSA-N
XLogP5.94
TPSA100.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(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-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(29),23(27),25-decaene?
The IUPAC name of 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(29),23(27),25-decaene (CID 138718832) is 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(29),23(27),25-decaene.
What is the SMILES notation for 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(29),23(27),25-decaene?
The canonical SMILES for 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(29),23(27),25-decaene is COc1ccc(CN2Cc3nccnc3OCCCCOc3ncccc3-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-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(29),23(27),25-decaene?
The InChIKey is VTHKEMIKOGFXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O3/c1-21(2)39-30-28-18-26(36-29(30)22(3)37-39)25-8-7-13-34-31(25)41-16-5-6-17-42-32-27(33-14-15-35-32)20-38(28)19-23-9-11-24(40-4)12-10-23/h7-15,18,21H,5-6,16-17,19-20H2,1-4H3.
What are the key properties of 21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(29),23(27),25-decaene?
21-[(4-methoxyphenyl)methyl]-26-methyl-24-propan-2-yl-8,13-dioxa-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(29),23(27),25-decaene has a molecular weight of 565.68 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 10 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-6,15,18,21,24,25,28-heptazapentacyclo[20.6.1.02,7.014,19.023,27]nonacosa-1(28),2(7),3,5,14,16,18,22(29),23(27),25-decaene is sourced from PubChem (CID 138718832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).