(16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene

C30H25N7O2 — CID 41073693

IUPAC(16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
SMILESCc1cccc(C)c1OCc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@H]3c1cccnc1
InChIInChI=1S/C30H25N7O2/c1-18-9-7-10-19(2)27(18)38-16-23-33-28-26-25(21-11-8-14-31-15-21)24-20(3)34-37(22-12-5-4-6-13-22)30(24)39-29(26)32-17-36(28)35-23/h4-15,17,25H,16H2,1-3H3/t25-/m1/s1
InChIKeyRRPHMSVOTYMVEX-RUZDIDTESA-N
MW515.58 g/mol
LogP5.50
Rot. Bonds5

About (16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene

(16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene (PubChem CID 41073693) has the molecular formula C30H25N7O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is (16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene.

Molecular Properties

Compound Name(16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
PubChem CID41073693
Molecular FormulaC30H25N7O2
Molecular Weight515.58 g/mol
Exact Mass515.21
IUPAC Name(16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
SMILESCc1cccc(C)c1OCc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@H]3c1cccnc1
InChIInChI=1S/C30H25N7O2/c1-18-9-7-10-19(2)27(18)38-16-23-33-28-26-25(21-11-8-14-31-15-21)24-20(3)34-37(22-12-5-4-6-13-22)30(24)39-29(26)32-17-36(28)35-23/h4-15,17,25H,16H2,1-3H3/t25-/m1/s1
InChIKeyRRPHMSVOTYMVEX-RUZDIDTESA-N
XLogP5.50
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene with MolForge

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Related Compounds

4-[(2,6-dimethylphenoxy)methyl]-16-(4-methoxyphenyl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 3605636
14-methyl-4-[(2-methylphenoxy)methyl]-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 3896869
(16R)-4-(2-chlorophenyl)-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 40978309
(16S)-4-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 41075735
(16R)-4-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 41075733
13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 4895668
(9R)-13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 40893908
4-[(16R)-4-[(4-methoxyphenoxy)methyl]-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-16-yl]-N,N-dimethylaniline
CID 98230676
(16S)-14-methyl-4-(2-methylphenyl)-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 40969379
(16S)-12-(3-chlorophenyl)-14-methyl-16-pyridin-3-yl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 41102174
(Z)-N-[[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]methoxy]-1-phenylmethanimine
CID 98185662
12-(3-chlorophenyl)-4-(4-methoxyphenyl)-14-methyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4901033

Frequently Asked Questions

What is the IUPAC name of (16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
The IUPAC name of (16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene (CID 41073693) is (16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene.
What is the SMILES notation for (16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
The canonical SMILES for (16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene is Cc1cccc(C)c1OCc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@H]3c1cccnc1.
What is the InChIKey of (16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
The InChIKey is RRPHMSVOTYMVEX-RUZDIDTESA-N. The full InChI is InChI=1S/C30H25N7O2/c1-18-9-7-10-19(2)27(18)38-16-23-33-28-26-25(21-11-8-14-31-15-21)24-20(3)34-37(22-12-5-4-6-13-22)30(24)39-29(26)32-17-36(28)35-23/h4-15,17,25H,16H2,1-3H3/t25-/m1/s1.
What are the key properties of (16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
(16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene has a molecular weight of 515.58 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-4-[(2,6-dimethylphenoxy)methyl]-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene is sourced from PubChem (CID 41073693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).